[(3S,3aS,4R,6Z,10R,11aR)-9-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate

C21H32O6 — CID 10249210

IUPAC[(3S,3aS,4R,6Z,10R,11aR)-9-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate
SMILESCC(=O)OC1C/C=C(/C)C[C@@H](OC(=O)C(C)C)[C@H]2[C@H](C)C(=O)O[C@@H]2C[C@H]1C
InChIInChI=1S/C21H32O6/c1-11(2)20(23)26-17-9-12(3)7-8-16(25-15(6)22)13(4)10-18-19(17)14(5)21(24)27-18/h7,11,13-14,16-19H,8-10H2,1-6H3/b12-7-/t13-,14+,16?,17-,18-,19-/m1/s1
InChIKeyFITYETHGXJGLNV-JBFBVLIFSA-N
MW380.48 g/mol
LogP3.43
Rot. Bonds3

About [(3S,3aS,4R,6Z,10R,11aR)-9-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate

[(3S,3aS,4R,6Z,10R,11aR)-9-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate (PubChem CID 10249210) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is [(3S,3aS,4R,6Z,10R,11aR)-9-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3S,3aS,4R,6Z,10R,11aR)-9-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate
PubChem CID10249210
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name[(3S,3aS,4R,6Z,10R,11aR)-9-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate
SMILESCC(=O)OC1C/C=C(/C)C[C@@H](OC(=O)C(C)C)[C@H]2[C@H](C)C(=O)O[C@@H]2C[C@H]1C
InChIInChI=1S/C21H32O6/c1-11(2)20(23)26-17-9-12(3)7-8-16(25-15(6)22)13(4)10-18-19(17)14(5)21(24)27-18/h7,11,13-14,16-19H,8-10H2,1-6H3/b12-7-/t13-,14+,16?,17-,18-,19-/m1/s1
InChIKeyFITYETHGXJGLNV-JBFBVLIFSA-N
XLogP3.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,3aS,4R,6Z,10R,11aR)-9-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(3S,3aS,4R,6Z,10R,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 11724705
[(6E,10E)-4-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate
CID 5319830
[(6Z,10E)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate
CID 5383547
(1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate
CID 74074172
[(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate
CID 11528517
(3,6,9-trimethyl-2-oxo-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl) acetate
CID 162904979
[(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate
CID 72708602
[(1S,3aR,5S,5aS,6S,8aS,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-6-yl] acetate
CID 163010670
[(3S,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
CID 139292029
(6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2-methylpropanoate
CID 163025255
[(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
CID 23256397
[(1S,3aR,5R,5aS,6S,8aR,9S,9aR)-6-ethoxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-9-yl] 3-methylbutanoate
CID 102011665

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,4R,6Z,10R,11aR)-9-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate?
The IUPAC name of [(3S,3aS,4R,6Z,10R,11aR)-9-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate (CID 10249210) is [(3S,3aS,4R,6Z,10R,11aR)-9-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(3S,3aS,4R,6Z,10R,11aR)-9-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate?
The canonical SMILES for [(3S,3aS,4R,6Z,10R,11aR)-9-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate is CC(=O)OC1C/C=C(/C)C[C@@H](OC(=O)C(C)C)[C@H]2[C@H](C)C(=O)O[C@@H]2C[C@H]1C.
What is the InChIKey of [(3S,3aS,4R,6Z,10R,11aR)-9-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate?
The InChIKey is FITYETHGXJGLNV-JBFBVLIFSA-N. The full InChI is InChI=1S/C21H32O6/c1-11(2)20(23)26-17-9-12(3)7-8-16(25-15(6)22)13(4)10-18-19(17)14(5)21(24)27-18/h7,11,13-14,16-19H,8-10H2,1-6H3/b12-7-/t13-,14+,16?,17-,18-,19-/m1/s1.
What are the key properties of [(3S,3aS,4R,6Z,10R,11aR)-9-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate?
[(3S,3aS,4R,6Z,10R,11aR)-9-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate has a molecular weight of 380.48 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,4R,6Z,10R,11aR)-9-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate is sourced from PubChem (CID 10249210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).