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Chemical ID: 4566620

Chemical ID:

4566620

Name [?]:

2,7-dihydroxy-4-methyl-8,13-dimethylene-11-oxabicyclo[8.3.0]tridec-3-en-12-one

SMILES [?]:

CC1=CC(C2C(CC(=C)C(CC1)O)OC(=O)C2=C)O

InChi [?]:

InChI=1/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,9,18,12,11,3,7,2,8,17,10,4,6,5,15,13,19,16,14/rA:19cCCCCCCCCCCCCOOCOCCO/rB:s1;w2;s3;s4;s5;s6;s7;d8;s8;s10;s2s11;s10;s6;s14;d15;s5s15;d17;s4;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₀O₄
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	4

ZAP Information [?]

Total:	5.66766
Area:	413.862
Solvation:	-4.6789
Coulombic:	-53.0838

Bond Count [?]

All:	20
Single:	16
Double:	4
Rotors:	0
Chiral:	0
Rigid Segments:	1

Chemical Properties

Molecular Weight:	264.317
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	0.26
LogP (Chemaxon):	1.22

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