(3aS,7Z,15aS)-3-methylidene-3a,4,5,6,9,10,11,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-2-one

C17H26O2 — CID 15866740

IUPAC(3aS,7Z,15aS)-3-methylidene-3a,4,5,6,9,10,11,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2CCCCCCC/C=C\CCC[C@@H]12
InChIInChI=1S/C17H26O2/c1-14-15-12-10-8-6-4-2-3-5-7-9-11-13-16(15)19-17(14)18/h4,6,15-16H,1-3,5,7-13H2/b6-4-/t15-,16-/m0/s1
InChIKeyWSYLVUCYVDKZPE-HZYFSWNCSA-N
MW262.39 g/mol
LogP4.55
Rot. Bonds

About (3aS,7Z,15aS)-3-methylidene-3a,4,5,6,9,10,11,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-2-one

(3aS,7Z,15aS)-3-methylidene-3a,4,5,6,9,10,11,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-2-one (PubChem CID 15866740) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (3aS,7Z,15aS)-3-methylidene-3a,4,5,6,9,10,11,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-2-one.

Molecular Properties

Compound Name(3aS,7Z,15aS)-3-methylidene-3a,4,5,6,9,10,11,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-2-one
PubChem CID15866740
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(3aS,7Z,15aS)-3-methylidene-3a,4,5,6,9,10,11,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2CCCCCCC/C=C\CCC[C@@H]12
InChIInChI=1S/C17H26O2/c1-14-15-12-10-8-6-4-2-3-5-7-9-11-13-16(15)19-17(14)18/h4,6,15-16H,1-3,5,7-13H2/b6-4-/t15-,16-/m0/s1
InChIKeyWSYLVUCYVDKZPE-HZYFSWNCSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.55
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'}

Analyze (3aS,7Z,15aS)-3-methylidene-3a,4,5,6,9,10,11,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-2-one with MolForge

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Related Compounds

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CID 177410981
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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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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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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
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,7Z,15aS)-3-methylidene-3a,4,5,6,9,10,11,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-2-one?
The IUPAC name of (3aS,7Z,15aS)-3-methylidene-3a,4,5,6,9,10,11,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-2-one (CID 15866740) is (3aS,7Z,15aS)-3-methylidene-3a,4,5,6,9,10,11,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-2-one.
What is the SMILES notation for (3aS,7Z,15aS)-3-methylidene-3a,4,5,6,9,10,11,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-2-one?
The canonical SMILES for (3aS,7Z,15aS)-3-methylidene-3a,4,5,6,9,10,11,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-2-one is C=C1C(=O)O[C@H]2CCCCCCC/C=C\CCC[C@@H]12.
What is the InChIKey of (3aS,7Z,15aS)-3-methylidene-3a,4,5,6,9,10,11,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-2-one?
The InChIKey is WSYLVUCYVDKZPE-HZYFSWNCSA-N. The full InChI is InChI=1S/C17H26O2/c1-14-15-12-10-8-6-4-2-3-5-7-9-11-13-16(15)19-17(14)18/h4,6,15-16H,1-3,5,7-13H2/b6-4-/t15-,16-/m0/s1.
What are the key properties of (3aS,7Z,15aS)-3-methylidene-3a,4,5,6,9,10,11,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-2-one?
(3aS,7Z,15aS)-3-methylidene-3a,4,5,6,9,10,11,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-2-one has a molecular weight of 262.39 g/mol, XLogP of 4.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7Z,15aS)-3-methylidene-3a,4,5,6,9,10,11,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-2-one is sourced from PubChem (CID 15866740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).