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Chemical ID: 5537772

Chemical ID:

5537772

Name [?]:

N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-methoxy-2-phenyl-acetamide

SMILES [?]:

COC(c1ccccc1)C(=O)Nc2ccc3c(c2)OCCO3

InChi [?]:

InChI=1/C17H17NO4/c1-20-16(12-5-3-2-4-6-12)17(19)18-13-7-8-14-15(11-13)22-10-9-21-14/h2-8,11,16H,9-10H2,1H3,(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,7,6,8,5,9,14,15,21,20,18,4,13,16,17,3,10,12,11,2,22,19/E:(3,4)(5,6)/rA:22cCOCCCCCCCCONCCCCCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s20;s16s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇NO₄
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	6.93689
Area:	492.657
Solvation:	-5.37955
Coulombic:	-46.6085

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	299.321
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.95
LogP (Chemaxon):	2.38

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value