(1R,2S,3S,5Z,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one

C15H22O3 — CID 45273078

IUPAC(1R,2S,3S,5Z,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one
SMILESC/C1=C/C(=O)[C@@H](O)[C@@]2(CO2)[C@@H]2CC(C)(C)[C@H]2CC1
InChIInChI=1S/C15H22O3/c1-9-4-5-10-11(7-14(10,2)3)15(8-18-15)13(17)12(16)6-9/h6,10-11,13,17H,4-5,7-8H2,1-3H3/b9-6-/t10-,11+,13+,15+/m0/s1
InChIKeyFENYMDPUPDDJBK-SCOAVTSJSA-N
MW250.34 g/mol
LogP2.09
Rot. Bonds

About (1R,2S,3S,5Z,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one

(1R,2S,3S,5Z,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one (PubChem CID 45273078) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,2S,3S,5Z,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one.

Molecular Properties

Compound Name(1R,2S,3S,5Z,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one
PubChem CID45273078
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,2S,3S,5Z,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one
SMILESC/C1=C/C(=O)[C@@H](O)[C@@]2(CO2)[C@@H]2CC(C)(C)[C@H]2CC1
InChIInChI=1S/C15H22O3/c1-9-4-5-10-11(7-14(10,2)3)15(8-18-15)13(17)12(16)6-9/h6,10-11,13,17H,4-5,7-8H2,1-3H3/b9-6-/t10-,11+,13+,15+/m0/s1
InChIKeyFENYMDPUPDDJBK-SCOAVTSJSA-N
XLogP2.09
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,3S,5Z,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one with MolForge

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Launch Full Analysis

Related Compounds

(6R)-3-methyl-6-[(2R)-2-methyloxiran-2-yl]cyclohex-2-en-1-one
CID 10773377
(6S)-6-acetyl-3-methylcyclohex-2-en-1-one
CID 92840169
6,10,10-trimethylbicyclo[7.2.0]undec-5-en-2-one
CID 4033896
1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone
CID 11805884
6-acetyl-3,5-dimethylcyclohex-2-en-1-one
CID 3613524
6-(1-hydroxyethyl)-3-methylcyclohex-2-en-1-one
CID 130037393
(1S,4E)-5,9,9-trimethyl-2-methylidenebicyclo[6.2.0]dec-4-ene
CID 16758050
(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
CID 5281522
3,6,8,8-tetramethyl-1,2,3,3a,7,8a-hexahydroazulen-4-one
CID 71328199
(8S,9S,10R,11S,13S,14S)-11-hydroxy-3,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 129389425
(1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one
CID 71561554
4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 566734

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5Z,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one?
The IUPAC name of (1R,2S,3S,5Z,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one (CID 45273078) is (1R,2S,3S,5Z,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one.
What is the SMILES notation for (1R,2S,3S,5Z,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one?
The canonical SMILES for (1R,2S,3S,5Z,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one is C/C1=C/C(=O)[C@@H](O)[C@@]2(CO2)[C@@H]2CC(C)(C)[C@H]2CC1.
What is the InChIKey of (1R,2S,3S,5Z,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one?
The InChIKey is FENYMDPUPDDJBK-SCOAVTSJSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-4-5-10-11(7-14(10,2)3)15(8-18-15)13(17)12(16)6-9/h6,10-11,13,17H,4-5,7-8H2,1-3H3/b9-6-/t10-,11+,13+,15+/m0/s1.
What are the key properties of (1R,2S,3S,5Z,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one?
(1R,2S,3S,5Z,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one has a molecular weight of 250.34 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5Z,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one is sourced from PubChem (CID 45273078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).