methyl 3-[[6-(3-hydroxy-3-methylbutyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy]prop-2-enoate

C24H40O4 — CID 123890479

About methyl 3-[[6-(3-hydroxy-3-methylbutyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy]prop-2-enoate

methyl 3-[[6-(3-hydroxy-3-methylbutyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy]prop-2-enoate (PubChem CID 123890479) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is methyl 3-[[6-(3-hydroxy-3-methylbutyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[[6-(3-hydroxy-3-methylbutyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy]prop-2-enoate
• PubChem CID: 123890479
• Molecular Formula: C24H40O4
• Molecular Weight: 392.58 g/mol
• Exact Mass: 392.29
• IUPAC Name: methyl 3-[[6-(3-hydroxy-3-methylbutyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy]prop-2-enoate
• SMILES: COC(=O)C=COC1CCC2C3CCCC(C)(CCC(C)(C)O)C3CCC12C
• InChI: InChI=1S/C24H40O4/c1-22(2,26)14-15-23(3)12-6-7-17-18(23)10-13-24(4)19(17)8-9-20(24)28-16-11-21(25)27-5/h11,16-20,26H,6-10,12-15H2,1-5H3
• InChIKey: COKSORWEILMLDS-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.58
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(3-hydroxy-3-methylbutyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy]prop-2-enoate?

The IUPAC name of methyl 3-[[6-(3-hydroxy-3-methylbutyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy]prop-2-enoate (CID 123890479) is methyl 3-[[6-(3-hydroxy-3-methylbutyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy]prop-2-enoate.

What is the SMILES notation for methyl 3-[[6-(3-hydroxy-3-methylbutyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy]prop-2-enoate?

The canonical SMILES for methyl 3-[[6-(3-hydroxy-3-methylbutyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy]prop-2-enoate is COC(=O)C=COC1CCC2C3CCCC(C)(CCC(C)(C)O)C3CCC12C.

What is the InChIKey of methyl 3-[[6-(3-hydroxy-3-methylbutyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy]prop-2-enoate?

The InChIKey is COKSORWEILMLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-22(2,26)14-15-23(3)12-6-7-17-18(23)10-13-24(4)19(17)8-9-20(24)28-16-11-21(25)27-5/h11,16-20,26H,6-10,12-15H2,1-5H3.

What are the key properties of methyl 3-[[6-(3-hydroxy-3-methylbutyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy]prop-2-enoate?

methyl 3-[[6-(3-hydroxy-3-methylbutyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy]prop-2-enoate has a molecular weight of 392.58 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[6-(3-hydroxy-3-methylbutyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy]prop-2-enoate is sourced from PubChem (CID 123890479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).