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

C20H28O4 — CID 10404531

IUPAC(3aS,4S,6E,10E,12S,14E,15aS)-4,12-dihydroxy-6,10,14-trimethyl-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)C[C@H](O)/C=C(\C)CC/C=C(\C)C[C@H](O)[C@H]12
InChIInChI=1S/C20H28O4/c1-12-6-5-7-13(2)10-17(22)19-15(4)20(23)24-18(19)11-14(3)9-16(21)8-12/h7-8,11,16-19,21-22H,4-6,9-10H2,1-3H3/b12-8+,13-7+,14-11+/t16-,17+,18+,19+/m1/s1
InChIKeyKKAPMISEUVNCQQ-HCEQOZIZSA-N
MW332.44 g/mol
LogP3.22
Rot. Bonds

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

(3aS,4S,6E,10E,12S,14E,15aS)-4,12-dihydroxy-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one (PubChem CID 10404531) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3aS,4S,6E,10E,12S,14E,15aS)-4,12-dihydroxy-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4S,6E,10E,12S,14E,15aS)-4,12-dihydroxy-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
PubChem CID10404531
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(3aS,4S,6E,10E,12S,14E,15aS)-4,12-dihydroxy-6,10,14-trimethyl-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)C[C@H](O)/C=C(\C)CC/C=C(\C)C[C@H](O)[C@H]12
InChIInChI=1S/C20H28O4/c1-12-6-5-7-13(2)10-17(22)19-15(4)20(23)24-18(19)11-14(3)9-16(21)8-12/h7-8,11,16-19,21-22H,4-6,9-10H2,1-3H3/b12-8+,13-7+,14-11+/t16-,17+,18+,19+/m1/s1
InChIKeyKKAPMISEUVNCQQ-HCEQOZIZSA-N
XLogP3.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4S,6E,10E,12S,14E,15aS)-4,12-dihydroxy-6,10,14-trimethyl-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,4S,6E,10E,12S,14E,15aS)-4,12-dihydroxy-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one?
The IUPAC name of (3aS,4S,6E,10E,12S,14E,15aS)-4,12-dihydroxy-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one (CID 10404531) is (3aS,4S,6E,10E,12S,14E,15aS)-4,12-dihydroxy-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one.
What is the SMILES notation for (3aS,4S,6E,10E,12S,14E,15aS)-4,12-dihydroxy-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one?
The canonical SMILES for (3aS,4S,6E,10E,12S,14E,15aS)-4,12-dihydroxy-6,10,14-trimethyl-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)C[C@H](O)/C=C(\C)CC/C=C(\C)C[C@H](O)[C@H]12.
What is the InChIKey of (3aS,4S,6E,10E,12S,14E,15aS)-4,12-dihydroxy-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one?
The InChIKey is KKAPMISEUVNCQQ-HCEQOZIZSA-N. The full InChI is InChI=1S/C20H28O4/c1-12-6-5-7-13(2)10-17(22)19-15(4)20(23)24-18(19)11-14(3)9-16(21)8-12/h7-8,11,16-19,21-22H,4-6,9-10H2,1-3H3/b12-8+,13-7+,14-11+/t16-,17+,18+,19+/m1/s1.
What are the key properties of (3aS,4S,6E,10E,12S,14E,15aS)-4,12-dihydroxy-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one?
(3aS,4S,6E,10E,12S,14E,15aS)-4,12-dihydroxy-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one has a molecular weight of 332.44 g/mol, XLogP of 3.22, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6E,10E,12S,14E,15aS)-4,12-dihydroxy-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one is sourced from PubChem (CID 10404531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).