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Chemical ID: 6630415

Chemical ID:

6630415

Name [?]:

8-[(2-chlorophenyl)methylene]-6,10-dioxaspiro[4.5]decane-7,9-dione

SMILES [?]:

c1ccc(c(c1)C=C2C(=O)OC3(CCCC3)OC2=O)Cl

InChi [?]:

InChI=1/C15H13ClO4/c16-12-6-2-1-5-10(12)9-11-13(17)19-15(20-14(11)18)7-3-4-8-15/h1-2,5-6,9H,3-4,7-8H2

InChi Info:

AuxInfo=1/0/N:1,2,14,15,6,3,13,16,7,5,8,4,9,18,12,20,10,19,11,17/E:(3,4)(7,8)(13,14)(17,18)(19,20)/rA:20nCCCCCCCCCOOCCCCCOCOCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s9;s11;s12;s13;s14;s12s15;s12;s8s17;d18;s4;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₃ClO₄
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.00312
Area:	454.285
Solvation:	-2.354
Coulombic:	-40.6371

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	292.714
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.89
LogP (Chemaxon):	3.7

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