methyl (4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1-oxo-3,4,4a,6,7,8-hexahydro-2H-naphthalene-2-carboxylate

C20H32O3 — CID 14061231

IUPACmethyl (4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1-oxo-3,4,4a,6,7,8-hexahydro-2H-naphthalene-2-carboxylate
SMILESCOC(=O)C1CC[C@H]2[C@](C)(CCC=C(C)C)CCC[C@]2(C)C1=O
InChIInChI=1S/C20H32O3/c1-14(2)8-6-11-19(3)12-7-13-20(4)16(19)10-9-15(17(20)21)18(22)23-5/h8,15-16H,6-7,9-13H2,1-5H3/t15?,16-,19+,20-/m0/s1
InChIKeyJRJJWSRANBMWST-HKPCIYPDSA-N
MW320.47 g/mol
LogP4.70
Rot. Bonds4

About methyl (4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1-oxo-3,4,4a,6,7,8-hexahydro-2H-naphthalene-2-carboxylate

methyl (4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1-oxo-3,4,4a,6,7,8-hexahydro-2H-naphthalene-2-carboxylate (PubChem CID 14061231) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is methyl (4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1-oxo-3,4,4a,6,7,8-hexahydro-2H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1-oxo-3,4,4a,6,7,8-hexahydro-2H-naphthalene-2-carboxylate
PubChem CID14061231
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Namemethyl (4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1-oxo-3,4,4a,6,7,8-hexahydro-2H-naphthalene-2-carboxylate
SMILESCOC(=O)C1CC[C@H]2[C@](C)(CCC=C(C)C)CCC[C@]2(C)C1=O
InChIInChI=1S/C20H32O3/c1-14(2)8-6-11-19(3)12-7-13-20(4)16(19)10-9-15(17(20)21)18(22)23-5/h8,15-16H,6-7,9-13H2,1-5H3/t15?,16-,19+,20-/m0/s1
InChIKeyJRJJWSRANBMWST-HKPCIYPDSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1-oxo-3,4,4a,6,7,8-hexahydro-2H-naphthalene-2-carboxylate 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 methyl (4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1-oxo-3,4,4a,6,7,8-hexahydro-2H-naphthalene-2-carboxylate?
The IUPAC name of methyl (4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1-oxo-3,4,4a,6,7,8-hexahydro-2H-naphthalene-2-carboxylate (CID 14061231) is methyl (4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1-oxo-3,4,4a,6,7,8-hexahydro-2H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl (4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1-oxo-3,4,4a,6,7,8-hexahydro-2H-naphthalene-2-carboxylate?
The canonical SMILES for methyl (4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1-oxo-3,4,4a,6,7,8-hexahydro-2H-naphthalene-2-carboxylate is COC(=O)C1CC[C@H]2[C@](C)(CCC=C(C)C)CCC[C@]2(C)C1=O.
What is the InChIKey of methyl (4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1-oxo-3,4,4a,6,7,8-hexahydro-2H-naphthalene-2-carboxylate?
The InChIKey is JRJJWSRANBMWST-HKPCIYPDSA-N. The full InChI is InChI=1S/C20H32O3/c1-14(2)8-6-11-19(3)12-7-13-20(4)16(19)10-9-15(17(20)21)18(22)23-5/h8,15-16H,6-7,9-13H2,1-5H3/t15?,16-,19+,20-/m0/s1.
What are the key properties of methyl (4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1-oxo-3,4,4a,6,7,8-hexahydro-2H-naphthalene-2-carboxylate?
methyl (4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1-oxo-3,4,4a,6,7,8-hexahydro-2H-naphthalene-2-carboxylate has a molecular weight of 320.47 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1-oxo-3,4,4a,6,7,8-hexahydro-2H-naphthalene-2-carboxylate is sourced from PubChem (CID 14061231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).