(3aS,6R,7E,10E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one

C20H28O3 — CID 162991444

IUPAC(3aS,6R,7E,10E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2C=C(C)CC/C=C(\C)C/C=C/[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C20H28O3/c1-14-7-5-8-15(2)13-18-17(16(3)19(21)23-18)10-12-20(4,22)11-6-9-14/h6-7,11,13,17-18,22H,3,5,8-10,12H2,1-2,4H3/b11-6+,14-7+,15-13?/t17-,18-,20-/m0/s1
InChIKeyKJXGGBUBHZLVAV-RYEJOLOCSA-N
MW316.44 g/mol
LogP4.25
Rot. Bonds

About (3aS,6R,7E,10E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one

(3aS,6R,7E,10E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one (PubChem CID 162991444) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3aS,6R,7E,10E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one.

Molecular Properties

Compound Name(3aS,6R,7E,10E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one
PubChem CID162991444
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3aS,6R,7E,10E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2C=C(C)CC/C=C(\C)C/C=C/[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C20H28O3/c1-14-7-5-8-15(2)13-18-17(16(3)19(21)23-18)10-12-20(4,22)11-6-9-14/h6-7,11,13,17-18,22H,3,5,8-10,12H2,1-2,4H3/b11-6+,14-7+,15-13?/t17-,18-,20-/m0/s1
InChIKeyKJXGGBUBHZLVAV-RYEJOLOCSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
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,6R,7E,10E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one with MolForge

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Related Compounds

(3aS,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 6436243
(1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one
CID 15602592
(6E,10E,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
CID 23425357
(15aR)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
CID 123547442
(9Z)-4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
CID 101282035
(3aS,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 163030324
methyl (3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 25116004
(1S,4R,6R,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-diene-3,17-dione
CID 102275968
(1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-diene-3,17-dione
CID 162901986
methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate
CID 163032988
(3aR,6E,11aS)-10-methyl-3-methylidene-6-(piperidine-1-carbonyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 24944968
[(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate
CID 46930774

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7E,10E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one?
The IUPAC name of (3aS,6R,7E,10E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one (CID 162991444) is (3aS,6R,7E,10E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one.
What is the SMILES notation for (3aS,6R,7E,10E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one?
The canonical SMILES for (3aS,6R,7E,10E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one is C=C1C(=O)O[C@H]2C=C(C)CC/C=C(\C)C/C=C/[C@](C)(O)CC[C@@H]12.
What is the InChIKey of (3aS,6R,7E,10E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one?
The InChIKey is KJXGGBUBHZLVAV-RYEJOLOCSA-N. The full InChI is InChI=1S/C20H28O3/c1-14-7-5-8-15(2)13-18-17(16(3)19(21)23-18)10-12-20(4,22)11-6-9-14/h6-7,11,13,17-18,22H,3,5,8-10,12H2,1-2,4H3/b11-6+,14-7+,15-13?/t17-,18-,20-/m0/s1.
What are the key properties of (3aS,6R,7E,10E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one?
(3aS,6R,7E,10E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one has a molecular weight of 316.44 g/mol, XLogP of 4.25, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7E,10E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one is sourced from PubChem (CID 162991444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).