(1R,3R,6S,8S)-9,13-difluoro-12,12-dimethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one

C16H18F2O2 — CID 23730909

IUPAC(1R,3R,6S,8S)-9,13-difluoro-12,12-dimethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one
SMILESCC1(C)OC(=O)C2(F)[C@H]3C[C@H](C4C5C=C[C@H](C5)C43)C12F
InChIInChI=1S/C16H18F2O2/c1-14(2)16(18)10-6-9(15(16,17)13(19)20-14)11-7-3-4-8(5-7)12(10)11/h3-4,7-12H,5-6H2,1-2H3/t7-,8?,9+,10-,11?,12?,15?,16?/m1/s1
InChIKeyXMUCNXQIMCXAEK-WAYZDFGYSA-N
MW280.31 g/mol
LogP2.83
Rot. Bonds

About (1R,3R,6S,8S)-9,13-difluoro-12,12-dimethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one

(1R,3R,6S,8S)-9,13-difluoro-12,12-dimethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one (PubChem CID 23730909) has the molecular formula C16H18F2O2 and a molecular weight of 280.31 g/mol. Its IUPAC name is (1R,3R,6S,8S)-9,13-difluoro-12,12-dimethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one.

Molecular Properties

Compound Name(1R,3R,6S,8S)-9,13-difluoro-12,12-dimethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one
PubChem CID23730909
Molecular FormulaC16H18F2O2
Molecular Weight280.31 g/mol
Exact Mass280.13
IUPAC Name(1R,3R,6S,8S)-9,13-difluoro-12,12-dimethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one
SMILESCC1(C)OC(=O)C2(F)[C@H]3C[C@H](C4C5C=C[C@H](C5)C43)C12F
InChIInChI=1S/C16H18F2O2/c1-14(2)16(18)10-6-9(15(16,17)13(19)20-14)11-7-3-4-8(5-7)12(10)11/h3-4,7-12H,5-6H2,1-2H3/t7-,8?,9+,10-,11?,12?,15?,16?/m1/s1
InChIKeyXMUCNXQIMCXAEK-WAYZDFGYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.83
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'}

Analyze (1R,3R,6S,8S)-9,13-difluoro-12,12-dimethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,8S)-9,13-difluoro-12,12-dimethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one?
The IUPAC name of (1R,3R,6S,8S)-9,13-difluoro-12,12-dimethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one (CID 23730909) is (1R,3R,6S,8S)-9,13-difluoro-12,12-dimethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one.
What is the SMILES notation for (1R,3R,6S,8S)-9,13-difluoro-12,12-dimethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one?
The canonical SMILES for (1R,3R,6S,8S)-9,13-difluoro-12,12-dimethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one is CC1(C)OC(=O)C2(F)[C@H]3C[C@H](C4C5C=C[C@H](C5)C43)C12F.
What is the InChIKey of (1R,3R,6S,8S)-9,13-difluoro-12,12-dimethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one?
The InChIKey is XMUCNXQIMCXAEK-WAYZDFGYSA-N. The full InChI is InChI=1S/C16H18F2O2/c1-14(2)16(18)10-6-9(15(16,17)13(19)20-14)11-7-3-4-8(5-7)12(10)11/h3-4,7-12H,5-6H2,1-2H3/t7-,8?,9+,10-,11?,12?,15?,16?/m1/s1.
What are the key properties of (1R,3R,6S,8S)-9,13-difluoro-12,12-dimethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one?
(1R,3R,6S,8S)-9,13-difluoro-12,12-dimethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one has a molecular weight of 280.31 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,8S)-9,13-difluoro-12,12-dimethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-10-one is sourced from PubChem (CID 23730909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).