(3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one

C20H28O4 — CID 162854683

IUPAC(3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2[C@H](O)C(C)=CCCC(C)=CCCC(CO)=CC[C@H]12
InChIInChI=1S/C20H28O4/c1-13-6-4-8-14(2)18(22)19-17(15(3)20(23)24-19)11-10-16(12-21)9-5-7-13/h7-8,10,17-19,21-22H,3-6,9,11-12H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyIAWHPIHHKZYGDC-GUDVDZBRSA-N
MW332.44 g/mol
LogP3.22
Rot. Bonds1

About (3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one

(3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one (PubChem CID 162854683) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one.

Molecular Properties

Compound Name(3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
PubChem CID162854683
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2[C@H](O)C(C)=CCCC(C)=CCCC(CO)=CC[C@H]12
InChIInChI=1S/C20H28O4/c1-13-6-4-8-14(2)18(22)19-17(15(3)20(23)24-19)11-10-16(12-21)9-5-7-13/h7-8,10,17-19,21-22H,3-6,9,11-12H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyIAWHPIHHKZYGDC-GUDVDZBRSA-N
XLogP3.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
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'}

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Related Compounds

[(3aR,5Z,9E,13E,15R,15aR)-15-hydroxy-10,14-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-6-yl]methyl acetate
CID 162917258
(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
(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
(1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 162846533
14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 72825347
[(3aR,5S,6S,9E,13E,15R,15aR)-5-acetyloxy-6,15-dihydroxy-10,14-dimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-6-yl]methyl acetate
CID 45271265
(3aS,5Z,10E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
CID 163001826
(6E,10E)-6,10-bis(hydroxymethyl)-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 11414390
(3aS,9aS,9bS)-6-(hydroxymethyl)-9-methyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 14779605
[(3R,5S,8E,12E,14S,15S)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-14-yl] acetate
CID 10362060
[(1S,3R,5S,8E,12E,14S,15S)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-14-yl] acetate
CID 10714459

Frequently Asked Questions

What is the IUPAC name of (3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one?
The IUPAC name of (3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one (CID 162854683) is (3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one.
What is the SMILES notation for (3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one?
The canonical SMILES for (3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one is C=C1C(=O)O[C@H]2[C@H](O)C(C)=CCCC(C)=CCCC(CO)=CC[C@H]12.
What is the InChIKey of (3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one?
The InChIKey is IAWHPIHHKZYGDC-GUDVDZBRSA-N. The full InChI is InChI=1S/C20H28O4/c1-13-6-4-8-14(2)18(22)19-17(15(3)20(23)24-19)11-10-16(12-21)9-5-7-13/h7-8,10,17-19,21-22H,3-6,9,11-12H2,1-2H3/t17-,18-,19-/m1/s1.
What are the key properties of (3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one?
(3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one has a molecular weight of 332.44 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one is sourced from PubChem (CID 162854683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).