(3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one

C20H30O4 — CID 162888140

IUPAC(3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2CC(C)=CCCC(C)=CCC[C@@](C)(O)[C@@H](O)C[C@H]12
InChIInChI=1S/C20H30O4/c1-13-7-5-8-14(2)11-17-16(15(3)19(22)24-17)12-18(21)20(4,23)10-6-9-13/h8-9,16-18,21,23H,3,5-7,10-12H2,1-2,4H3/t16-,17+,18+,20-/m1/s1
InChIKeyHZAPTPBMBOIGCM-DOADOZAASA-N
MW334.46 g/mol
LogP3.44
Rot. Bonds

About (3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one

(3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one (PubChem CID 162888140) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one.

Molecular Properties

Compound Name(3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one
PubChem CID162888140
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2CC(C)=CCCC(C)=CCC[C@@](C)(O)[C@@H](O)C[C@H]12
InChIInChI=1S/C20H30O4/c1-13-7-5-8-14(2)11-17-16(15(3)19(22)24-17)12-18(21)20(4,23)10-6-9-13/h8-9,16-18,21,23H,3,5-7,10-12H2,1-2,4H3/t16-,17+,18+,20-/m1/s1
InChIKeyHZAPTPBMBOIGCM-DOADOZAASA-N
XLogP3.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.44
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 (3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one with MolForge

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Related Compounds

5-hydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 76514578
(1S,3R,5R,8E,12E,15R)-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 162978416
(1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one
CID 162965524
[(3aS,5S,6S,9E,14S,15S,15aR)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,13,14,15,15a-decahydro-3aH-cyclotetradeca[b]furan-15-yl] acetate
CID 102376080
(3aR,5Z,9E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
CID 24899913
(5E,9E,13E)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
CID 177465486
(3aR,5Z,9Z,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
CID 162910969
(4E,8Z)-2,10-dihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one
CID 23585788
(1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one
CID 162862463
(3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162963245
(5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-8-yl) acetate
CID 162885814
(1S,2R,4R,7E,11E,14S,15R)-14-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-17-one
CID 101318122

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one?
The IUPAC name of (3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one (CID 162888140) is (3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one.
What is the SMILES notation for (3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one?
The canonical SMILES for (3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one is C=C1C(=O)O[C@H]2CC(C)=CCCC(C)=CCC[C@@](C)(O)[C@@H](O)C[C@H]12.
What is the InChIKey of (3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one?
The InChIKey is HZAPTPBMBOIGCM-DOADOZAASA-N. The full InChI is InChI=1S/C20H30O4/c1-13-7-5-8-14(2)11-17-16(15(3)19(22)24-17)12-18(21)20(4,23)10-6-9-13/h8-9,16-18,21,23H,3,5-7,10-12H2,1-2,4H3/t16-,17+,18+,20-/m1/s1.
What are the key properties of (3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one?
(3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one has a molecular weight of 334.46 g/mol, XLogP of 3.44, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one is sourced from PubChem (CID 162888140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).