3-methylidene-3a,4,5,6,7,8,9,10,11,12,13,14,15,15a-tetradecahydrocyclotetradeca[b]furan-2-one

C17H28O2 — CID 14543194

IUPAC3-methylidene-3a,4,5,6,7,8,9,10,11,12,13,14,15,15a-tetradecahydrocyclotetradeca[b]furan-2-one
SMILESC=C1C(=O)OC2CCCCCCCCCCCCC12
InChIInChI=1S/C17H28O2/c1-14-15-12-10-8-6-4-2-3-5-7-9-11-13-16(15)19-17(14)18/h15-16H,1-13H2
InChIKeyCNKWAOROAJKHFL-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.78
Rot. Bonds

About 3-methylidene-3a,4,5,6,7,8,9,10,11,12,13,14,15,15a-tetradecahydrocyclotetradeca[b]furan-2-one

3-methylidene-3a,4,5,6,7,8,9,10,11,12,13,14,15,15a-tetradecahydrocyclotetradeca[b]furan-2-one (PubChem CID 14543194) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-methylidene-3a,4,5,6,7,8,9,10,11,12,13,14,15,15a-tetradecahydrocyclotetradeca[b]furan-2-one.

Molecular Properties

Compound Name3-methylidene-3a,4,5,6,7,8,9,10,11,12,13,14,15,15a-tetradecahydrocyclotetradeca[b]furan-2-one
PubChem CID14543194
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name3-methylidene-3a,4,5,6,7,8,9,10,11,12,13,14,15,15a-tetradecahydrocyclotetradeca[b]furan-2-one
SMILESC=C1C(=O)OC2CCCCCCCCCCCCC12
InChIInChI=1S/C17H28O2/c1-14-15-12-10-8-6-4-2-3-5-7-9-11-13-16(15)19-17(14)18/h15-16H,1-13H2
InChIKeyCNKWAOROAJKHFL-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,9E,15R)-18-methylidene-16-oxabicyclo[13.3.0]octadec-9-en-17-one
CID 177410981
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CID 15866740
3-methylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-2-one
CID 59806532
(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
CID 10871164
(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
(3Z)-3-(2,2,2-trifluoroethylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 10376158
(3aR,4R,6aS)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 10534877
(3E,3aS,6aS)-3-(iodomethylidene)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 11780361
(4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one
CID 10726796

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-3a,4,5,6,7,8,9,10,11,12,13,14,15,15a-tetradecahydrocyclotetradeca[b]furan-2-one?
The IUPAC name of 3-methylidene-3a,4,5,6,7,8,9,10,11,12,13,14,15,15a-tetradecahydrocyclotetradeca[b]furan-2-one (CID 14543194) is 3-methylidene-3a,4,5,6,7,8,9,10,11,12,13,14,15,15a-tetradecahydrocyclotetradeca[b]furan-2-one.
What is the SMILES notation for 3-methylidene-3a,4,5,6,7,8,9,10,11,12,13,14,15,15a-tetradecahydrocyclotetradeca[b]furan-2-one?
The canonical SMILES for 3-methylidene-3a,4,5,6,7,8,9,10,11,12,13,14,15,15a-tetradecahydrocyclotetradeca[b]furan-2-one is C=C1C(=O)OC2CCCCCCCCCCCCC12.
What is the InChIKey of 3-methylidene-3a,4,5,6,7,8,9,10,11,12,13,14,15,15a-tetradecahydrocyclotetradeca[b]furan-2-one?
The InChIKey is CNKWAOROAJKHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-14-15-12-10-8-6-4-2-3-5-7-9-11-13-16(15)19-17(14)18/h15-16H,1-13H2.
What are the key properties of 3-methylidene-3a,4,5,6,7,8,9,10,11,12,13,14,15,15a-tetradecahydrocyclotetradeca[b]furan-2-one?
3-methylidene-3a,4,5,6,7,8,9,10,11,12,13,14,15,15a-tetradecahydrocyclotetradeca[b]furan-2-one has a molecular weight of 264.41 g/mol, XLogP of 4.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-3a,4,5,6,7,8,9,10,11,12,13,14,15,15a-tetradecahydrocyclotetradeca[b]furan-2-one is sourced from PubChem (CID 14543194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).