(1'R,2R,2'R,7'S,8'R)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one

C13H14O2 — CID 98173681

IUPAC(1'R,2R,2'R,7'S,8'R)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
SMILESO=C1C=C[C@]2(CCO2)[C@@H]2[C@H]1[C@H]1C=C[C@H]2C1
InChIInChI=1S/C13H14O2/c14-10-3-4-13(5-6-15-13)12-9-2-1-8(7-9)11(10)12/h1-4,8-9,11-12H,5-7H2/t8-,9-,11-,12-,13-/m0/s1
InChIKeyGZVHYPLQOGLCPN-PGCAYKIGSA-N
MW202.25 g/mol
LogP1.72
Rot. Bonds

About (1'R,2R,2'R,7'S,8'R)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one

(1'R,2R,2'R,7'S,8'R)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one (PubChem CID 98173681) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (1'R,2R,2'R,7'S,8'R)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one.

Molecular Properties

Compound Name(1'R,2R,2'R,7'S,8'R)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
PubChem CID98173681
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(1'R,2R,2'R,7'S,8'R)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
SMILESO=C1C=C[C@]2(CCO2)[C@@H]2[C@H]1[C@H]1C=C[C@H]2C1
InChIInChI=1S/C13H14O2/c14-10-3-4-13(5-6-15-13)12-9-2-1-8(7-9)11(10)12/h1-4,8-9,11-12H,5-7H2/t8-,9-,11-,12-,13-/m0/s1
InChIKeyGZVHYPLQOGLCPN-PGCAYKIGSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2R,3S,4R)-3-(prop-2-enoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
CID 101153119
(5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-one
CID 101153120
(1S,2R,6R,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 154720340
(1R,2S,6S,7R,8S)-6-(methoxymethoxy)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 10262902
[(1R,3R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
CID 10987732
(1'S,2'R,5R,7'S,8'R)-spiro[oxolane-5,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-2,3'-dione
CID 11160572
[(1R,2S,3R,7R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
CID 11378972
(1'R,2'R,5R,7'S,8'S)-spiro[oxolane-5,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-2,3'-dione
CID 12079681
(1'R,2'S,7'R,8'S)-spiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
CID 15448600
[(1R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
CID 42621275
CID 95565689
CID 95565689
CID 95565698
CID 95565698

Frequently Asked Questions

What is the IUPAC name of (1'R,2R,2'R,7'S,8'R)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one?
The IUPAC name of (1'R,2R,2'R,7'S,8'R)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one (CID 98173681) is (1'R,2R,2'R,7'S,8'R)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one.
What is the SMILES notation for (1'R,2R,2'R,7'S,8'R)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one?
The canonical SMILES for (1'R,2R,2'R,7'S,8'R)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one is O=C1C=C[C@]2(CCO2)[C@@H]2[C@H]1[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1'R,2R,2'R,7'S,8'R)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one?
The InChIKey is GZVHYPLQOGLCPN-PGCAYKIGSA-N. The full InChI is InChI=1S/C13H14O2/c14-10-3-4-13(5-6-15-13)12-9-2-1-8(7-9)11(10)12/h1-4,8-9,11-12H,5-7H2/t8-,9-,11-,12-,13-/m0/s1.
What are the key properties of (1'R,2R,2'R,7'S,8'R)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one?
(1'R,2R,2'R,7'S,8'R)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one has a molecular weight of 202.25 g/mol, XLogP of 1.72, 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,7'S,8'R)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one is sourced from PubChem (CID 98173681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).