ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7462613

CCCCCOc1ccc(cc1)C2C(=C(c3ccc4c(c3)OCCO4)O)C(=O)C(=O)N2Cc5ccccc5

Chemical ID:

7462613

Name [?]:

1-benzyl-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl-hydroxy-methylene)-5-(4-pentoxyphenyl)-pyrrolidine-2,3-dione

SMILES [?]:

CCCCCOc1ccc(cc1)C2C(=C(c3ccc4c(c3)OCCO4)O)C(=O)C(=O)N2Cc5ccccc5

InChi [?]:

InChI=1/C31H31NO6/c1-2-3-7-16-36-24-13-10-22(11-14-24)28-27(29(33)23-12-15-25-26(19-23)38-18-17-37-25)30(34)31(35)32(28)20-21-8-5-4-6-9-21/h4-6,8-15,19,28,33H,2-3,7,16-18,20H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,36,35,37,4,34,38,9,11,17,8,12,18,5,24,23,21,32,33,10,16,7,19,20,14,13,15,27,29,31,26,28,30,6,25,22/E:(5,6)(8,9)(10,11)(13,14)/rA:38cCCCCCOCCCCCCCCCCCCCCCOCCOOCOCONCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s23;s19s24;s15;s14;d27;s27;d29;s13s29;s31;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₁NO₆
All Atoms:	69
Heavy Atoms:	38
Chiral Atoms:	None

ZAP Information [?]

Total:	11.9704
Area:	745.341
Solvation:	-6.66309
Coulombic:	-69.8591

Bond Count [?]

All:	42
Single:	30
Double:	12
Rotors:	9
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.72
LogP (Chemaxon):	None

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value