[(3R,3aR,4R,5E,9E,11aS)-3,6,10-trimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate

C17H24O4 — CID 163027220

IUPAC[(3R,3aR,4R,5E,9E,11aS)-3,6,10-trimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C(\C)CC/C=C(\C)C[C@@H]2OC(=O)[C@H](C)[C@H]21
InChIInChI=1S/C17H24O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h7-8,12,14-16H,5-6,9H2,1-4H3/b10-8+,11-7+/t12-,14-,15+,16+/m1/s1
InChIKeyBQTKIVGFINJWOC-DFSZNTAYSA-N
MW292.38 g/mol
LogP3.17
Rot. Bonds1

About [(3R,3aR,4R,5E,9E,11aS)-3,6,10-trimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate

[(3R,3aR,4R,5E,9E,11aS)-3,6,10-trimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate (PubChem CID 163027220) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(3R,3aR,4R,5E,9E,11aS)-3,6,10-trimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,3aR,4R,5E,9E,11aS)-3,6,10-trimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate
PubChem CID163027220
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(3R,3aR,4R,5E,9E,11aS)-3,6,10-trimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C(\C)CC/C=C(\C)C[C@@H]2OC(=O)[C@H](C)[C@H]21
InChIInChI=1S/C17H24O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h7-8,12,14-16H,5-6,9H2,1-4H3/b10-8+,11-7+/t12-,14-,15+,16+/m1/s1
InChIKeyBQTKIVGFINJWOC-DFSZNTAYSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,3aR,4R,5E,9E,11aS)-3,6,10-trimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Costunolide
CID 5281437
2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-
CID 6427076
Eupatolide
CID 5281460
Wine lactone
CID 10820954
Tomentosin
CID 155173
Eupatoriopicrin
CID 5281461
Deoxyelephantopin
CID 6325056
Matricarin
CID 3083923
7-Methyl-3-Methylidene-6-(3-Oxobutyl)-4,7,8,8A-Tetrahydro-3Ah-Cyclohepta(B)Furan-2-One
CID 540288
Cyclodeca(b)furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aS-(3aR*,6E,10E,11aS*))-
CID 6436243
3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate
CID 627631
(6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 5367559

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,4R,5E,9E,11aS)-3,6,10-trimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate?
The IUPAC name of [(3R,3aR,4R,5E,9E,11aS)-3,6,10-trimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate (CID 163027220) is [(3R,3aR,4R,5E,9E,11aS)-3,6,10-trimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate.
What is the SMILES notation for [(3R,3aR,4R,5E,9E,11aS)-3,6,10-trimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate?
The canonical SMILES for [(3R,3aR,4R,5E,9E,11aS)-3,6,10-trimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate is CC(=O)O[C@@H]1/C=C(\C)CC/C=C(\C)C[C@@H]2OC(=O)[C@H](C)[C@H]21.
What is the InChIKey of [(3R,3aR,4R,5E,9E,11aS)-3,6,10-trimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate?
The InChIKey is BQTKIVGFINJWOC-DFSZNTAYSA-N. The full InChI is InChI=1S/C17H24O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h7-8,12,14-16H,5-6,9H2,1-4H3/b10-8+,11-7+/t12-,14-,15+,16+/m1/s1.
What are the key properties of [(3R,3aR,4R,5E,9E,11aS)-3,6,10-trimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate?
[(3R,3aR,4R,5E,9E,11aS)-3,6,10-trimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate has a molecular weight of 292.38 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,4R,5E,9E,11aS)-3,6,10-trimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate is sourced from PubChem (CID 163027220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).