[(1S,3R,3aS,5R,7aR)-3-acetyloxy-4-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate

C21H32O6 — CID 139053850

IUPAC[(1S,3R,3aS,5R,7aR)-3-acetyloxy-4-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H]2C(=O)[C@@H]([C@@]3(C)CCCC(C)(C)C3)CC[C@@H]12
InChIInChI=1S/C21H32O6/c1-12(22)25-18-14-7-8-15(21(5)10-6-9-20(3,4)11-21)17(24)16(14)19(27-18)26-13(2)23/h14-16,18-19H,6-11H2,1-5H3/t14-,15+,16-,18-,19+,21+/m1/s1
InChIKeyCBWUVYTVANWETC-ZRBNLFHZSA-N
MW380.48 g/mol
LogP3.61
Rot. Bonds3

About [(1S,3R,3aS,5R,7aR)-3-acetyloxy-4-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate

[(1S,3R,3aS,5R,7aR)-3-acetyloxy-4-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate (PubChem CID 139053850) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is [(1S,3R,3aS,5R,7aR)-3-acetyloxy-4-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,3aS,5R,7aR)-3-acetyloxy-4-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate
PubChem CID139053850
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name[(1S,3R,3aS,5R,7aR)-3-acetyloxy-4-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H]2C(=O)[C@@H]([C@@]3(C)CCCC(C)(C)C3)CC[C@@H]12
InChIInChI=1S/C21H32O6/c1-12(22)25-18-14-7-8-15(21(5)10-6-9-20(3,4)11-21)17(24)16(14)19(27-18)26-13(2)23/h14-16,18-19H,6-11H2,1-5H3/t14-,15+,16-,18-,19+,21+/m1/s1
InChIKeyCBWUVYTVANWETC-ZRBNLFHZSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,3R,3aS,5R,7aR)-3-acetyloxy-4-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,3aS,5R,7aR)-3-acetyloxy-4-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate?
The IUPAC name of [(1S,3R,3aS,5R,7aR)-3-acetyloxy-4-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate (CID 139053850) is [(1S,3R,3aS,5R,7aR)-3-acetyloxy-4-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate.
What is the SMILES notation for [(1S,3R,3aS,5R,7aR)-3-acetyloxy-4-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate?
The canonical SMILES for [(1S,3R,3aS,5R,7aR)-3-acetyloxy-4-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate is CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H]2C(=O)[C@@H]([C@@]3(C)CCCC(C)(C)C3)CC[C@@H]12.
What is the InChIKey of [(1S,3R,3aS,5R,7aR)-3-acetyloxy-4-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate?
The InChIKey is CBWUVYTVANWETC-ZRBNLFHZSA-N. The full InChI is InChI=1S/C21H32O6/c1-12(22)25-18-14-7-8-15(21(5)10-6-9-20(3,4)11-21)17(24)16(14)19(27-18)26-13(2)23/h14-16,18-19H,6-11H2,1-5H3/t14-,15+,16-,18-,19+,21+/m1/s1.
What are the key properties of [(1S,3R,3aS,5R,7aR)-3-acetyloxy-4-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate?
[(1S,3R,3aS,5R,7aR)-3-acetyloxy-4-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate has a molecular weight of 380.48 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,3aS,5R,7aR)-3-acetyloxy-4-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate is sourced from PubChem (CID 139053850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).