10-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-13-one

C15H18O2 — CID 91313874

IUPAC10-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-13-one
SMILESO=C1CCOC2C3CC(C12)C1C2C=CC(C2)C31
InChIInChI=1S/C15H18O2/c16-11-3-4-17-15-10-6-9(14(11)15)12-7-1-2-8(5-7)13(10)12/h1-2,7-10,12-15H,3-6H2
InChIKeyPGKICCHKFFRBKL-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.05
Rot. Bonds

About 10-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-13-one

10-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-13-one (PubChem CID 91313874) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 10-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-13-one.

Molecular Properties

Compound Name10-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-13-one
PubChem CID91313874
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name10-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-13-one
SMILESO=C1CCOC2C3CC(C12)C1C2C=CC(C2)C31
InChIInChI=1S/C15H18O2/c16-11-3-4-17-15-10-6-9(14(11)15)12-7-1-2-8(5-7)13(10)12/h1-2,7-10,12-15H,3-6H2
InChIKeyPGKICCHKFFRBKL-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-13-one?
The IUPAC name of 10-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-13-one (CID 91313874) is 10-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-13-one.
What is the SMILES notation for 10-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-13-one?
The canonical SMILES for 10-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-13-one is O=C1CCOC2C3CC(C12)C1C2C=CC(C2)C31.
What is the InChIKey of 10-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-13-one?
The InChIKey is PGKICCHKFFRBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c16-11-3-4-17-15-10-6-9(14(11)15)12-7-1-2-8(5-7)13(10)12/h1-2,7-10,12-15H,3-6H2.
What are the key properties of 10-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-13-one?
10-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-13-one has a molecular weight of 230.31 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-13-one is sourced from PubChem (CID 91313874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).