[(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] 2-methylpropanoate

C21H32O5 — CID 25112480

IUPAC[(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] 2-methylpropanoate
SMILESCC(=O)OC(C)(C)[C@H]1CC2=C(C)C(=O)C[C@@H]2[C@@H](C)C[C@H]1OC(=O)C(C)C
InChIInChI=1S/C21H32O5/c1-11(2)20(24)25-19-8-12(3)15-10-18(23)13(4)16(15)9-17(19)21(6,7)26-14(5)22/h11-12,15,17,19H,8-10H2,1-7H3/t12-,15+,17-,19+/m0/s1
InChIKeyDCMJUVYIZMYNQN-MJFFMMMISA-N
MW364.48 g/mol
LogP3.85
Rot. Bonds4

About [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] 2-methylpropanoate

[(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] 2-methylpropanoate (PubChem CID 25112480) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] 2-methylpropanoate
PubChem CID25112480
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name[(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] 2-methylpropanoate
SMILESCC(=O)OC(C)(C)[C@H]1CC2=C(C)C(=O)C[C@@H]2[C@@H](C)C[C@H]1OC(=O)C(C)C
InChIInChI=1S/C21H32O5/c1-11(2)20(24)25-19-8-12(3)15-10-18(23)13(4)16(15)9-17(19)21(6,7)26-14(5)22/h11-12,15,17,19H,8-10H2,1-7H3/t12-,15+,17-,19+/m0/s1
InChIKeyDCMJUVYIZMYNQN-MJFFMMMISA-N
XLogP3.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] 2-methylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] 2-methylpropanoate?
The IUPAC name of [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] 2-methylpropanoate (CID 25112480) is [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] 2-methylpropanoate.
What is the SMILES notation for [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] 2-methylpropanoate?
The canonical SMILES for [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] 2-methylpropanoate is CC(=O)OC(C)(C)[C@H]1CC2=C(C)C(=O)C[C@@H]2[C@@H](C)C[C@H]1OC(=O)C(C)C.
What is the InChIKey of [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] 2-methylpropanoate?
The InChIKey is DCMJUVYIZMYNQN-MJFFMMMISA-N. The full InChI is InChI=1S/C21H32O5/c1-11(2)20(24)25-19-8-12(3)15-10-18(23)13(4)16(15)9-17(19)21(6,7)26-14(5)22/h11-12,15,17,19H,8-10H2,1-7H3/t12-,15+,17-,19+/m0/s1.
What are the key properties of [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] 2-methylpropanoate?
[(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] 2-methylpropanoate has a molecular weight of 364.48 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] 2-methylpropanoate is sourced from PubChem (CID 25112480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).