methyl (3aR,5aR,8S,9R,9aR,9bS)-8,9a-dimethyl-9-(3-methylbut-3-enyl)-2-methylidene-4-oxo-3,5,5a,6,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3a-carboxylate

C23H34O3 — CID 10948344

About methyl (3aR,5aR,8S,9R,9aR,9bS)-8,9a-dimethyl-9-(3-methylbut-3-enyl)-2-methylidene-4-oxo-3,5,5a,6,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3a-carboxylate

methyl (3aR,5aR,8S,9R,9aR,9bS)-8,9a-dimethyl-9-(3-methylbut-3-enyl)-2-methylidene-4-oxo-3,5,5a,6,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3a-carboxylate (PubChem CID 10948344) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is methyl (3aR,5aR,8S,9R,9aR,9bS)-8,9a-dimethyl-9-(3-methylbut-3-enyl)-2-methylidene-4-oxo-3,5,5a,6,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3a-carboxylate.

Molecular Properties

• Compound Name: methyl (3aR,5aR,8S,9R,9aR,9bS)-8,9a-dimethyl-9-(3-methylbut-3-enyl)-2-methylidene-4-oxo-3,5,5a,6,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3a-carboxylate
• PubChem CID: 10948344
• Molecular Formula: C23H34O3
• Molecular Weight: 358.52 g/mol
• Exact Mass: 358.25
• IUPAC Name: methyl (3aR,5aR,8S,9R,9aR,9bS)-8,9a-dimethyl-9-(3-methylbut-3-enyl)-2-methylidene-4-oxo-3,5,5a,6,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3a-carboxylate
• SMILES: C=C(C)CC[C@@H]1[C@@H](C)CC[C@@H]2CC(=O)[C@@]3(C(=O)OC)CC(=C)C[C@H]3[C@]21C
• InChI: InChI=1S/C23H34O3/c1-14(2)7-10-18-16(4)8-9-17-12-20(24)23(21(25)26-6)13-15(3)11-19(23)22(17,18)5/h16-19H,1,3,7-13H2,2,4-6H3/t16-,17+,18+,19-,22+,23+/m0/s1
• InChIKey: PJVNUYITIGUAMG-QTVSKMMASA-N
• XLogP: 5.11
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.52
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5aR,8S,9R,9aR,9bS)-8,9a-dimethyl-9-(3-methylbut-3-enyl)-2-methylidene-4-oxo-3,5,5a,6,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3a-carboxylate?

The IUPAC name of methyl (3aR,5aR,8S,9R,9aR,9bS)-8,9a-dimethyl-9-(3-methylbut-3-enyl)-2-methylidene-4-oxo-3,5,5a,6,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3a-carboxylate (CID 10948344) is methyl (3aR,5aR,8S,9R,9aR,9bS)-8,9a-dimethyl-9-(3-methylbut-3-enyl)-2-methylidene-4-oxo-3,5,5a,6,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3a-carboxylate.

What is the SMILES notation for methyl (3aR,5aR,8S,9R,9aR,9bS)-8,9a-dimethyl-9-(3-methylbut-3-enyl)-2-methylidene-4-oxo-3,5,5a,6,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3a-carboxylate?

The canonical SMILES for methyl (3aR,5aR,8S,9R,9aR,9bS)-8,9a-dimethyl-9-(3-methylbut-3-enyl)-2-methylidene-4-oxo-3,5,5a,6,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3a-carboxylate is C=C(C)CC[C@@H]1[C@@H](C)CC[C@@H]2CC(=O)[C@@]3(C(=O)OC)CC(=C)C[C@H]3[C@]21C.

What is the InChIKey of methyl (3aR,5aR,8S,9R,9aR,9bS)-8,9a-dimethyl-9-(3-methylbut-3-enyl)-2-methylidene-4-oxo-3,5,5a,6,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3a-carboxylate?

The InChIKey is PJVNUYITIGUAMG-QTVSKMMASA-N. The full InChI is InChI=1S/C23H34O3/c1-14(2)7-10-18-16(4)8-9-17-12-20(24)23(21(25)26-6)13-15(3)11-19(23)22(17,18)5/h16-19H,1,3,7-13H2,2,4-6H3/t16-,17+,18+,19-,22+,23+/m0/s1.

What are the key properties of methyl (3aR,5aR,8S,9R,9aR,9bS)-8,9a-dimethyl-9-(3-methylbut-3-enyl)-2-methylidene-4-oxo-3,5,5a,6,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3a-carboxylate?

methyl (3aR,5aR,8S,9R,9aR,9bS)-8,9a-dimethyl-9-(3-methylbut-3-enyl)-2-methylidene-4-oxo-3,5,5a,6,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3a-carboxylate has a molecular weight of 358.52 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aR,5aR,8S,9R,9aR,9bS)-8,9a-dimethyl-9-(3-methylbut-3-enyl)-2-methylidene-4-oxo-3,5,5a,6,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3a-carboxylate is sourced from PubChem (CID 10948344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).