[(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-methylprop-2-enoate

C21H30O5 — CID 25112481

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-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@H]2CC(=O)C(C)=C2C[C@@H]1C(C)(C)OC(C)=O
InChIInChI=1S/C21H30O5/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/h12,15,17,19H,1,8-10H2,2-7H3/t12-,15+,17-,19+/m0/s1
InChIKeyJMIQQXQWNZHMDB-MJFFMMMISA-N
MW362.47 g/mol
LogP3.77
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-methylprop-2-enoate

[(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-methylprop-2-enoate (PubChem CID 25112481) has the molecular formula C21H30O5 and a molecular weight of 362.47 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-methylprop-2-enoate.

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-methylprop-2-enoate
PubChem CID25112481
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
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-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@H]2CC(=O)C(C)=C2C[C@@H]1C(C)(C)OC(C)=O
InChIInChI=1S/C21H30O5/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/h12,15,17,19H,1,8-10H2,2-7H3/t12-,15+,17-,19+/m0/s1
InChIKeyJMIQQXQWNZHMDB-MJFFMMMISA-N
XLogP3.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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-methylprop-2-enoate with MolForge

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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-methylprop-2-enoate?
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-methylprop-2-enoate (CID 25112481) 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-methylprop-2-enoate.
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-methylprop-2-enoate?
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-methylprop-2-enoate is C=C(C)C(=O)O[C@@H]1C[C@H](C)[C@H]2CC(=O)C(C)=C2C[C@@H]1C(C)(C)OC(C)=O.
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-methylprop-2-enoate?
The InChIKey is JMIQQXQWNZHMDB-MJFFMMMISA-N. The full InChI is InChI=1S/C21H30O5/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/h12,15,17,19H,1,8-10H2,2-7H3/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-methylprop-2-enoate?
[(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-methylprop-2-enoate has a molecular weight of 362.47 g/mol, XLogP of 3.77, 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-methylprop-2-enoate is sourced from PubChem (CID 25112481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).