ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4088516

Chemical ID:

4088516

Name [?]:

7-methoxy-1,4a,8-trimethyl-3,4,9,10-tetrahydrophenanthren-2-one

SMILES [?]:

Cc1c(ccc2c1CCC3=C(C(=O)CCC23C)C)OC

InChi [?]:

InChI=1/C18H22O2/c1-11-13-5-6-14-12(2)16(19)9-10-18(14,3)15(13)7-8-17(11)20-4/h7-8H,5-6,9-10H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,18,17,20,8,9,5,4,14,15,2,11,7,10,6,12,3,16,13,19/rA:20cCCCCCCCCCCCCOCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s12;s14;s6s10s15;s16;s11;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₂O₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	7.89455
Area:	440.091
Solvation:	-3.10772
Coulombic:	-15.7301

Bond Count [?]

All:	22
Single:	17
Double:	5
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	270.366
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.41
LogP (Chemaxon):	4.2

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