2-[2-(6,6-dimethyl-3-oxocyclohexen-1-yl)cyclopropyl]-5a-methylspiro[1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]indene-6,5'-oxolane]-2'-one

C25H34O3 — CID 123872896

IUPAC2-[2-(6,6-dimethyl-3-oxocyclohexen-1-yl)cyclopropyl]-5a-methylspiro[1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]indene-6,5'-oxolane]-2'-one
SMILESCC1(C)CCC(=O)C=C1C1CC1C1CCCC2(C)C1C1CC1C21CCC(=O)O1
InChIInChI=1S/C25H34O3/c1-23(2)9-6-14(26)11-19(23)17-12-16(17)15-5-4-8-24(3)22(15)18-13-20(18)25(24)10-7-21(27)28-25/h11,15-18,20,22H,4-10,12-13H2,1-3H3
InChIKeyFFJLFHKCRPMLNQ-UHFFFAOYSA-N
MW382.54 g/mol
LogP5.09
Rot. Bonds2

About 2-[2-(6,6-dimethyl-3-oxocyclohexen-1-yl)cyclopropyl]-5a-methylspiro[1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]indene-6,5'-oxolane]-2'-one

2-[2-(6,6-dimethyl-3-oxocyclohexen-1-yl)cyclopropyl]-5a-methylspiro[1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]indene-6,5'-oxolane]-2'-one (PubChem CID 123872896) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is 2-[2-(6,6-dimethyl-3-oxocyclohexen-1-yl)cyclopropyl]-5a-methylspiro[1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]indene-6,5'-oxolane]-2'-one.

Molecular Properties

Compound Name2-[2-(6,6-dimethyl-3-oxocyclohexen-1-yl)cyclopropyl]-5a-methylspiro[1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]indene-6,5'-oxolane]-2'-one
PubChem CID123872896
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name2-[2-(6,6-dimethyl-3-oxocyclohexen-1-yl)cyclopropyl]-5a-methylspiro[1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]indene-6,5'-oxolane]-2'-one
SMILESCC1(C)CCC(=O)C=C1C1CC1C1CCCC2(C)C1C1CC1C21CCC(=O)O1
InChIInChI=1S/C25H34O3/c1-23(2)9-6-14(26)11-19(23)17-12-16(17)15-5-4-8-24(3)22(15)18-13-20(18)25(24)10-7-21(27)28-25/h11,15-18,20,22H,4-10,12-13H2,1-3H3
InChIKeyFFJLFHKCRPMLNQ-UHFFFAOYSA-N
XLogP5.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[2-(6,6-dimethyl-3-oxocyclohexen-1-yl)cyclopropyl]-5a-methylspiro[1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]indene-6,5'-oxolane]-2'-one with MolForge

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Related Compounds

(1R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 59779299
(1R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 143842889
(10R,14S,15S,16S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 143801851
(10R,14S,15R)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 102552705
(5S,7'S)-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2,14'-dione
CID 71120020
(1'R,5S,7'S,11'R)-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2,14'-dione
CID 51012228
(5S,7'S,17'R)-17'-(hydroxymethyl)-7'-methylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 59612698
CID 160790886
CID 160790886
22-fluoro-2,20-dimethylspiro[hexacyclo[12.8.0.02,8.03,5.015,20.016,18]docos-7-ene-19,5'-oxolane]-2',6-dione
CID 90857915
(5S,7'S,18'S)-18'-cyclopropyl-7'-methylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 59612712
(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R,18'S)-18'-(hydroxymethyl)-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 71749144
(7E,15S)-7-hydroxyimino-14-methylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2'-one
CID 89172706

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,6-dimethyl-3-oxocyclohexen-1-yl)cyclopropyl]-5a-methylspiro[1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]indene-6,5'-oxolane]-2'-one?
The IUPAC name of 2-[2-(6,6-dimethyl-3-oxocyclohexen-1-yl)cyclopropyl]-5a-methylspiro[1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]indene-6,5'-oxolane]-2'-one (CID 123872896) is 2-[2-(6,6-dimethyl-3-oxocyclohexen-1-yl)cyclopropyl]-5a-methylspiro[1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]indene-6,5'-oxolane]-2'-one.
What is the SMILES notation for 2-[2-(6,6-dimethyl-3-oxocyclohexen-1-yl)cyclopropyl]-5a-methylspiro[1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]indene-6,5'-oxolane]-2'-one?
The canonical SMILES for 2-[2-(6,6-dimethyl-3-oxocyclohexen-1-yl)cyclopropyl]-5a-methylspiro[1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]indene-6,5'-oxolane]-2'-one is CC1(C)CCC(=O)C=C1C1CC1C1CCCC2(C)C1C1CC1C21CCC(=O)O1.
What is the InChIKey of 2-[2-(6,6-dimethyl-3-oxocyclohexen-1-yl)cyclopropyl]-5a-methylspiro[1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]indene-6,5'-oxolane]-2'-one?
The InChIKey is FFJLFHKCRPMLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-23(2)9-6-14(26)11-19(23)17-12-16(17)15-5-4-8-24(3)22(15)18-13-20(18)25(24)10-7-21(27)28-25/h11,15-18,20,22H,4-10,12-13H2,1-3H3.
What are the key properties of 2-[2-(6,6-dimethyl-3-oxocyclohexen-1-yl)cyclopropyl]-5a-methylspiro[1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]indene-6,5'-oxolane]-2'-one?
2-[2-(6,6-dimethyl-3-oxocyclohexen-1-yl)cyclopropyl]-5a-methylspiro[1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]indene-6,5'-oxolane]-2'-one has a molecular weight of 382.54 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,6-dimethyl-3-oxocyclohexen-1-yl)cyclopropyl]-5a-methylspiro[1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]indene-6,5'-oxolane]-2'-one is sourced from PubChem (CID 123872896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).