(3aS,6E,10E,14E,15aS)-10-(hydroxymethyl)-6,14-dimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one

C20H28O3 — CID 102031759

IUPAC(3aS,6E,10E,14E,15aS)-10-(hydroxymethyl)-6,14-dimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/CO)CC/C=C(\C)CC[C@@H]12
InChIInChI=1S/C20H28O3/c1-14-6-4-8-17(13-21)9-5-7-15(2)12-19-18(11-10-14)16(3)20(22)23-19/h6,9,12,18-19,21H,3-5,7-8,10-11,13H2,1-2H3/b14-6+,15-12+,17-9+/t18-,19-/m0/s1
InChIKeyZMVCRUREHOFWFQ-MGNQPWLNSA-N
MW316.44 g/mol
LogP4.25
Rot. Bonds1

About (3aS,6E,10E,14E,15aS)-10-(hydroxymethyl)-6,14-dimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one

(3aS,6E,10E,14E,15aS)-10-(hydroxymethyl)-6,14-dimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one (PubChem CID 102031759) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3aS,6E,10E,14E,15aS)-10-(hydroxymethyl)-6,14-dimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one.

Molecular Properties

Compound Name(3aS,6E,10E,14E,15aS)-10-(hydroxymethyl)-6,14-dimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
PubChem CID102031759
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3aS,6E,10E,14E,15aS)-10-(hydroxymethyl)-6,14-dimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/CO)CC/C=C(\C)CC[C@@H]12
InChIInChI=1S/C20H28O3/c1-14-6-4-8-17(13-21)9-5-7-15(2)12-19-18(11-10-14)16(3)20(22)23-19/h6,9,12,18-19,21H,3-5,7-8,10-11,13H2,1-2H3/b14-6+,15-12+,17-9+/t18-,19-/m0/s1
InChIKeyZMVCRUREHOFWFQ-MGNQPWLNSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,6E,10E,14E,15aS)-10-(hydroxymethyl)-6,14-dimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6E,10E,14E,15aS)-10-(hydroxymethyl)-6,14-dimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one?
The IUPAC name of (3aS,6E,10E,14E,15aS)-10-(hydroxymethyl)-6,14-dimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one (CID 102031759) is (3aS,6E,10E,14E,15aS)-10-(hydroxymethyl)-6,14-dimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one.
What is the SMILES notation for (3aS,6E,10E,14E,15aS)-10-(hydroxymethyl)-6,14-dimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one?
The canonical SMILES for (3aS,6E,10E,14E,15aS)-10-(hydroxymethyl)-6,14-dimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one is C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/CO)CC/C=C(\C)CC[C@@H]12.
What is the InChIKey of (3aS,6E,10E,14E,15aS)-10-(hydroxymethyl)-6,14-dimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one?
The InChIKey is ZMVCRUREHOFWFQ-MGNQPWLNSA-N. The full InChI is InChI=1S/C20H28O3/c1-14-6-4-8-17(13-21)9-5-7-15(2)12-19-18(11-10-14)16(3)20(22)23-19/h6,9,12,18-19,21H,3-5,7-8,10-11,13H2,1-2H3/b14-6+,15-12+,17-9+/t18-,19-/m0/s1.
What are the key properties of (3aS,6E,10E,14E,15aS)-10-(hydroxymethyl)-6,14-dimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one?
(3aS,6E,10E,14E,15aS)-10-(hydroxymethyl)-6,14-dimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one has a molecular weight of 316.44 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6E,10E,14E,15aS)-10-(hydroxymethyl)-6,14-dimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one is sourced from PubChem (CID 102031759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).