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

C17H24O4 — CID 162918739

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

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

[(3R,3aR,5R,6E,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate (PubChem CID 162918739) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(3R,3aR,5R,6E,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate.

Molecular Properties

Compound Name[(3R,3aR,5R,6E,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate
PubChem CID162918739
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(3R,3aR,5R,6E,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@H](/C=C(\C)CC/C=C/1C)OC(=O)[C@@H]2C
InChIInChI=1S/C17H24O4/c1-10-6-5-7-11(2)15(20-13(4)18)9-14-12(3)17(19)21-16(14)8-10/h7-8,12,14-16H,5-6,9H2,1-4H3/b10-8+,11-7+/t12-,14-,15-,16+/m1/s1
InChIKeyALAJEHHXYIGXNY-BECAQFOFSA-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,5R,6E,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate with MolForge

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Related Compounds

[(3S,3aS,5R,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate
CID 163189636
(5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate
CID 75111168
(6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl) acetate
CID 73189398
[(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
[(3aS,5R)-5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate
CID 91157353
(3R,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 14164874
(3S,3aS,6Z,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 102025722
[(6Z,10E)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate
CID 5383547
[(3R,3aS,9S,11aR)-10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate
CID 162898463
(3S,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10511262
(3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 131067489
(3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-10-yl)methyl acetate
CID 162962385

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,5R,6E,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate?
The IUPAC name of [(3R,3aR,5R,6E,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate (CID 162918739) is [(3R,3aR,5R,6E,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate.
What is the SMILES notation for [(3R,3aR,5R,6E,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate?
The canonical SMILES for [(3R,3aR,5R,6E,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate is CC(=O)O[C@@H]1C[C@H]2[C@H](/C=C(\C)CC/C=C/1C)OC(=O)[C@@H]2C.
What is the InChIKey of [(3R,3aR,5R,6E,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate?
The InChIKey is ALAJEHHXYIGXNY-BECAQFOFSA-N. The full InChI is InChI=1S/C17H24O4/c1-10-6-5-7-11(2)15(20-13(4)18)9-14-12(3)17(19)21-16(14)8-10/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,5R,6E,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate?
[(3R,3aR,5R,6E,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-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,5R,6E,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate is sourced from PubChem (CID 162918739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).