(1'R,2R,2'R,8'S,9'S)-spiro[oxirane-2,11'-tricyclo[7.2.2.02,8]trideca-6,12-diene]-10'-one

C14H16O2 — CID 10954973

IUPAC(1'R,2R,2'R,8'S,9'S)-spiro[oxirane-2,11'-tricyclo[7.2.2.02,8]trideca-6,12-diene]-10'-one
SMILESO=C1[C@H]2C=C[C@H]([C@@H]3CCCC=C[C@@H]32)[C@@]12CO2
InChIInChI=1S/C14H16O2/c15-13-11-6-7-12(14(13)8-16-14)10-5-3-1-2-4-9(10)11/h2,4,6-7,9-12H,1,3,5,8H2/t9-,10+,11-,12+,14-/m0/s1
InChIKeyXNGLVRKVIIVZQB-XJGUIPMBSA-N
MW216.28 g/mol
LogP2.11
Rot. Bonds

About (1'R,2R,2'R,8'S,9'S)-spiro[oxirane-2,11'-tricyclo[7.2.2.02,8]trideca-6,12-diene]-10'-one

(1'R,2R,2'R,8'S,9'S)-spiro[oxirane-2,11'-tricyclo[7.2.2.02,8]trideca-6,12-diene]-10'-one (PubChem CID 10954973) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (1'R,2R,2'R,8'S,9'S)-spiro[oxirane-2,11'-tricyclo[7.2.2.02,8]trideca-6,12-diene]-10'-one.

Molecular Properties

Compound Name(1'R,2R,2'R,8'S,9'S)-spiro[oxirane-2,11'-tricyclo[7.2.2.02,8]trideca-6,12-diene]-10'-one
PubChem CID10954973
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(1'R,2R,2'R,8'S,9'S)-spiro[oxirane-2,11'-tricyclo[7.2.2.02,8]trideca-6,12-diene]-10'-one
SMILESO=C1[C@H]2C=C[C@H]([C@@H]3CCCC=C[C@@H]32)[C@@]12CO2
InChIInChI=1S/C14H16O2/c15-13-11-6-7-12(14(13)8-16-14)10-5-3-1-2-4-9(10)11/h2,4,6-7,9-12H,1,3,5,8H2/t9-,10+,11-,12+,14-/m0/s1
InChIKeyXNGLVRKVIIVZQB-XJGUIPMBSA-N
XLogP2.11
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1'R,2R,2'R,8'S,9'S)-spiro[oxirane-2,11'-tricyclo[7.2.2.02,8]trideca-6,12-diene]-10'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,4aR,8aR,8bS)-2,3,3a,4a,5,6,8a,8b-octahydro-1H-cyclopenta[a]inden-4-one
CID 95565312
(1S,7S)-tricyclo[5.2.1.02,6]deca-3,8-dien-10-one
CID 102033792
(4R)-4-[(1S)-cyclohex-2-en-1-yl]-2,2-dimethyl-4-phenyl-1,3-dioxolane
CID 139120137
(3bR,6aR)-2,3,3a,3b,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-7-carbaldehyde
CID 10749793
(3Z)-tricyclo[8.2.1.02,9]trideca-3,11-diene
CID 22138459
di(cyclohex-2-en-1-yl)methanone
CID 12625750
(1S,2R,7S,8R)-tricyclo[6.5.0.02,7]tridec-3-ene
CID 57381599
(1R,8S,9R)-bicyclo[6.1.0]non-2-ene-9-carbonyl chloride
CID 98072331
10-cyclooct-2-en-1-yl-5,13-dioxatricyclo[9.3.0.03,7]tetradec-8-ene-4,6,12,14-tetrone
CID 91428060
3-(cyclohex-2-en-1-ylmethylidene)-5-iodo-1H-indol-2-one
CID 57270902
(3S)-3-[(1R)-cyclohex-2-en-1-yl]cyclohexene
CID 95564793
trimethyl-(8-trimethylsilyl-8-bicyclo[5.1.0]oct-2-enyl)silane
CID 14004155

Frequently Asked Questions

What is the IUPAC name of (1'R,2R,2'R,8'S,9'S)-spiro[oxirane-2,11'-tricyclo[7.2.2.02,8]trideca-6,12-diene]-10'-one?
The IUPAC name of (1'R,2R,2'R,8'S,9'S)-spiro[oxirane-2,11'-tricyclo[7.2.2.02,8]trideca-6,12-diene]-10'-one (CID 10954973) is (1'R,2R,2'R,8'S,9'S)-spiro[oxirane-2,11'-tricyclo[7.2.2.02,8]trideca-6,12-diene]-10'-one.
What is the SMILES notation for (1'R,2R,2'R,8'S,9'S)-spiro[oxirane-2,11'-tricyclo[7.2.2.02,8]trideca-6,12-diene]-10'-one?
The canonical SMILES for (1'R,2R,2'R,8'S,9'S)-spiro[oxirane-2,11'-tricyclo[7.2.2.02,8]trideca-6,12-diene]-10'-one is O=C1[C@H]2C=C[C@H]([C@@H]3CCCC=C[C@@H]32)[C@@]12CO2.
What is the InChIKey of (1'R,2R,2'R,8'S,9'S)-spiro[oxirane-2,11'-tricyclo[7.2.2.02,8]trideca-6,12-diene]-10'-one?
The InChIKey is XNGLVRKVIIVZQB-XJGUIPMBSA-N. The full InChI is InChI=1S/C14H16O2/c15-13-11-6-7-12(14(13)8-16-14)10-5-3-1-2-4-9(10)11/h2,4,6-7,9-12H,1,3,5,8H2/t9-,10+,11-,12+,14-/m0/s1.
What are the key properties of (1'R,2R,2'R,8'S,9'S)-spiro[oxirane-2,11'-tricyclo[7.2.2.02,8]trideca-6,12-diene]-10'-one?
(1'R,2R,2'R,8'S,9'S)-spiro[oxirane-2,11'-tricyclo[7.2.2.02,8]trideca-6,12-diene]-10'-one has a molecular weight of 216.28 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2R,2'R,8'S,9'S)-spiro[oxirane-2,11'-tricyclo[7.2.2.02,8]trideca-6,12-diene]-10'-one is sourced from PubChem (CID 10954973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).