(3S,8S)-14-oxapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one

C14H14O2 — CID 59153746

IUPAC(3S,8S)-14-oxapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
SMILESO=C1C2C3C=CC(O3)C2[C@@H]2C3C=CC(C3)[C@H]12
InChIInChI=1S/C14H14O2/c15-14-11-7-2-1-6(5-7)10(11)12-8-3-4-9(16-8)13(12)14/h1-4,6-13H,5H2/t6?,7?,8?,9?,10-,11+,12?,13?/m1/s1
InChIKeyOQKJRVGIOSUAAZ-KJMKCXBUSA-N
MW214.26 g/mol
LogP1.58
Rot. Bonds

About (3S,8S)-14-oxapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one

(3S,8S)-14-oxapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one (PubChem CID 59153746) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3S,8S)-14-oxapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one.

Molecular Properties

Compound Name(3S,8S)-14-oxapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
PubChem CID59153746
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name(3S,8S)-14-oxapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
SMILESO=C1C2C3C=CC(O3)C2[C@@H]2C3C=CC(C3)[C@H]12
InChIInChI=1S/C14H14O2/c15-14-11-7-2-1-6(5-7)10(11)12-8-3-4-9(16-8)13(12)14/h1-4,6-13H,5H2/t6?,7?,8?,9?,10-,11+,12?,13?/m1/s1
InChIKeyOQKJRVGIOSUAAZ-KJMKCXBUSA-N
XLogP1.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-14-oxapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one?
The IUPAC name of (3S,8S)-14-oxapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one (CID 59153746) is (3S,8S)-14-oxapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one.
What is the SMILES notation for (3S,8S)-14-oxapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one?
The canonical SMILES for (3S,8S)-14-oxapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one is O=C1C2C3C=CC(O3)C2[C@@H]2C3C=CC(C3)[C@H]12.
What is the InChIKey of (3S,8S)-14-oxapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one?
The InChIKey is OQKJRVGIOSUAAZ-KJMKCXBUSA-N. The full InChI is InChI=1S/C14H14O2/c15-14-11-7-2-1-6(5-7)10(11)12-8-3-4-9(16-8)13(12)14/h1-4,6-13H,5H2/t6?,7?,8?,9?,10-,11+,12?,13?/m1/s1.
What are the key properties of (3S,8S)-14-oxapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one?
(3S,8S)-14-oxapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one has a molecular weight of 214.26 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-14-oxapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one is sourced from PubChem (CID 59153746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).