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

C13H14O2 — CID 117070987

IUPAC(2R,2'R,7'S)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
SMILESO=C1C=C[C@]2(CCO2)[C@H]2C3C=CC(C3)[C@@H]12
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-FQSQDALZSA-N
MW202.25 g/mol
LogP1.72
Rot. Bonds

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

(2R,2'R,7'S)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one (PubChem CID 117070987) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2R,2'R,7'S)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one.

Molecular Properties

Compound Name(2R,2'R,7'S)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
PubChem CID117070987
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(2R,2'R,7'S)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
SMILESO=C1C=C[C@]2(CCO2)[C@H]2C3C=CC(C3)[C@@H]12
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-FQSQDALZSA-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

(3aR,3bS,6aR,7aS)-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 11480744
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
(1S,2R,3S,6R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol;(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 157066704
(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
CID 98478068
(1R,2S,6R,7S)-5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 13098266
(1R)-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 129309288
(1S,2R,6S,7R)-spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-5,5'-cycloheptene]-3-one
CID 101048368
(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135037907
(1R,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 98561435
(1S,2R,6S,7R)-spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-5,4'-cyclopentene]-3-one
CID 101048367
(4R,8R,9S)-spiro[hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2(11),6,13,15,17,19,21,23-octaene-8,2'-oxetane]-5-one
CID 95565697

Frequently Asked Questions

What is the IUPAC name of (2R,2'R,7'S)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one?
The IUPAC name of (2R,2'R,7'S)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one (CID 117070987) is (2R,2'R,7'S)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one.
What is the SMILES notation for (2R,2'R,7'S)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one?
The canonical SMILES for (2R,2'R,7'S)-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]2C3C=CC(C3)[C@@H]12.
What is the InChIKey of (2R,2'R,7'S)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one?
The InChIKey is GZVHYPLQOGLCPN-FQSQDALZSA-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 (2R,2'R,7'S)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one?
(2R,2'R,7'S)-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 (2R,2'R,7'S)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one is sourced from PubChem (CID 117070987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).