(1S,9E,15R)-18-methylidene-16-oxabicyclo[13.3.0]octadec-9-en-17-one

C18H28O2 — CID 177410981

IUPAC(1S,9E,15R)-18-methylidene-16-oxabicyclo[13.3.0]octadec-9-en-17-one
SMILESC=C1C(=O)O[C@@H]2CCCC/C=C/CCCCCCC[C@@H]12
InChIInChI=1S/C18H28O2/c1-15-16-13-11-9-7-5-3-2-4-6-8-10-12-14-17(16)20-18(15)19/h4,6,16-17H,1-3,5,7-14H2/b6-4+/t16-,17+/m0/s1
InChIKeyXOFXIPKWNZBMJR-JSYWMUGDSA-N
MW276.42 g/mol
LogP4.95
Rot. Bonds

About (1S,9E,15R)-18-methylidene-16-oxabicyclo[13.3.0]octadec-9-en-17-one

(1S,9E,15R)-18-methylidene-16-oxabicyclo[13.3.0]octadec-9-en-17-one (PubChem CID 177410981) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (1S,9E,15R)-18-methylidene-16-oxabicyclo[13.3.0]octadec-9-en-17-one.

Molecular Properties

Compound Name(1S,9E,15R)-18-methylidene-16-oxabicyclo[13.3.0]octadec-9-en-17-one
PubChem CID177410981
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(1S,9E,15R)-18-methylidene-16-oxabicyclo[13.3.0]octadec-9-en-17-one
SMILESC=C1C(=O)O[C@@H]2CCCC/C=C/CCCCCCC[C@@H]12
InChIInChI=1S/C18H28O2/c1-15-16-13-11-9-7-5-3-2-4-6-8-10-12-14-17(16)20-18(15)19/h4,6,16-17H,1-3,5,7-14H2/b6-4+/t16-,17+/m0/s1
InChIKeyXOFXIPKWNZBMJR-JSYWMUGDSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 15866740
3-methylidene-3a,4,5,6,7,8,9,10,11,12,13,14,15,15a-tetradecahydrocyclotetradeca[b]furan-2-one
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3-methylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-2-one
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(1S,8S)-9-oxabicyclo[6.2.0]decan-10-one
CID 101405571
(1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one
CID 101342521
(1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one
CID 28765601
[(3aS,7aR)-3-methylidene-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-ylidene]chromium
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(8Z)-17-oxabicyclo[14.1.0]heptadec-8-ene
CID 19838536
(16S)-17-oxabicyclo[14.1.0]heptadec-8-ene
CID 173496111
(3aR,6aS,9aR,9bS)-3-methylidene-3a,4,5,6,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 101146780
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CID 10534877
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Frequently Asked Questions

What is the IUPAC name of (1S,9E,15R)-18-methylidene-16-oxabicyclo[13.3.0]octadec-9-en-17-one?
The IUPAC name of (1S,9E,15R)-18-methylidene-16-oxabicyclo[13.3.0]octadec-9-en-17-one (CID 177410981) is (1S,9E,15R)-18-methylidene-16-oxabicyclo[13.3.0]octadec-9-en-17-one.
What is the SMILES notation for (1S,9E,15R)-18-methylidene-16-oxabicyclo[13.3.0]octadec-9-en-17-one?
The canonical SMILES for (1S,9E,15R)-18-methylidene-16-oxabicyclo[13.3.0]octadec-9-en-17-one is C=C1C(=O)O[C@@H]2CCCC/C=C/CCCCCCC[C@@H]12.
What is the InChIKey of (1S,9E,15R)-18-methylidene-16-oxabicyclo[13.3.0]octadec-9-en-17-one?
The InChIKey is XOFXIPKWNZBMJR-JSYWMUGDSA-N. The full InChI is InChI=1S/C18H28O2/c1-15-16-13-11-9-7-5-3-2-4-6-8-10-12-14-17(16)20-18(15)19/h4,6,16-17H,1-3,5,7-14H2/b6-4+/t16-,17+/m0/s1.
What are the key properties of (1S,9E,15R)-18-methylidene-16-oxabicyclo[13.3.0]octadec-9-en-17-one?
(1S,9E,15R)-18-methylidene-16-oxabicyclo[13.3.0]octadec-9-en-17-one has a molecular weight of 276.42 g/mol, XLogP of 4.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9E,15R)-18-methylidene-16-oxabicyclo[13.3.0]octadec-9-en-17-one is sourced from PubChem (CID 177410981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).