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

C19H26O6 — CID 45360229

IUPAC[(3R,3aS,5S,6E,9S,10E,11aS)-5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate
SMILESCC(=O)O[C@H]1C/C=C(\C)[C@@H](OC(C)=O)C[C@@H]2[C@@H](/C=C/1C)OC(=O)[C@@H]2C
InChIInChI=1S/C19H26O6/c1-10-6-7-16(23-13(4)20)11(2)8-18-15(12(3)19(22)25-18)9-17(10)24-14(5)21/h6,8,12,15-18H,7,9H2,1-5H3/b10-6+,11-8+/t12-,15+,16+,17+,18-/m1/s1
InChIKeyGOGQNNWYPKCAMI-TXJQVROXSA-N
MW350.41 g/mol
LogP2.71
Rot. Bonds2

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

[(3R,3aS,5S,6E,9S,10E,11aS)-5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate (PubChem CID 45360229) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(3R,3aS,5S,6E,9S,10E,11aS)-5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate.

Molecular Properties

Compound Name[(3R,3aS,5S,6E,9S,10E,11aS)-5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate
PubChem CID45360229
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(3R,3aS,5S,6E,9S,10E,11aS)-5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate
SMILESCC(=O)O[C@H]1C/C=C(\C)[C@@H](OC(C)=O)C[C@@H]2[C@@H](/C=C/1C)OC(=O)[C@@H]2C
InChIInChI=1S/C19H26O6/c1-10-6-7-16(23-13(4)20)11(2)8-18-15(12(3)19(22)25-18)9-17(10)24-14(5)21/h6,8,12,15-18H,7,9H2,1-5H3/b10-6+,11-8+/t12-,15+,16+,17+,18-/m1/s1
InChIKeyGOGQNNWYPKCAMI-TXJQVROXSA-N
XLogP2.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.71
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 [(3R,3aS,5S,6E,9S,10E,11aS)-5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,5S,6E,9S,10E,11aS)-5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate?
The IUPAC name of [(3R,3aS,5S,6E,9S,10E,11aS)-5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate (CID 45360229) is [(3R,3aS,5S,6E,9S,10E,11aS)-5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate.
What is the SMILES notation for [(3R,3aS,5S,6E,9S,10E,11aS)-5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate?
The canonical SMILES for [(3R,3aS,5S,6E,9S,10E,11aS)-5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate is CC(=O)O[C@H]1C/C=C(\C)[C@@H](OC(C)=O)C[C@@H]2[C@@H](/C=C/1C)OC(=O)[C@@H]2C.
What is the InChIKey of [(3R,3aS,5S,6E,9S,10E,11aS)-5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate?
The InChIKey is GOGQNNWYPKCAMI-TXJQVROXSA-N. The full InChI is InChI=1S/C19H26O6/c1-10-6-7-16(23-13(4)20)11(2)8-18-15(12(3)19(22)25-18)9-17(10)24-14(5)21/h6,8,12,15-18H,7,9H2,1-5H3/b10-6+,11-8+/t12-,15+,16+,17+,18-/m1/s1.
What are the key properties of [(3R,3aS,5S,6E,9S,10E,11aS)-5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate?
[(3R,3aS,5S,6E,9S,10E,11aS)-5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate has a molecular weight of 350.41 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,5S,6E,9S,10E,11aS)-5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate is sourced from PubChem (CID 45360229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).