octyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-oxooctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

C31H48O5 — CID 145001014

About octyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-oxooctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

octyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-oxooctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (PubChem CID 145001014) has the molecular formula C31H48O5 and a molecular weight of 500.72 g/mol. Its IUPAC name is octyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-oxooctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

Molecular Properties

• Compound Name: octyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-oxooctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
• PubChem CID: 145001014
• Molecular Formula: C31H48O5
• Molecular Weight: 500.72 g/mol
• Exact Mass: 500.35
• IUPAC Name: octyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-oxooctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
• SMILES: CCCCCCCCOC(=O)COc1cccc2c1C[C@H]1C[C@@H](O)[C@H](CCC(=O)CCCCC)[C@H]1C2
• InChI: InChI=1S/C31H48O5/c1-3-5-7-8-9-11-18-35-31(34)22-36-30-15-12-13-23-19-27-24(20-28(23)30)21-29(33)26(27)17-16-25(32)14-10-6-4-2/h12-13,15,24,26-27,29,33H,3-11,14,16-22H2,1-2H3/t24-,26+,27-,29+/m0/s1
• InChIKey: WWCQMTXNRTXAEZ-DXLYGPJMSA-N
• XLogP: 6.61
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.72
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-oxooctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

The IUPAC name of octyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-oxooctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (CID 145001014) is octyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-oxooctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

What is the SMILES notation for octyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-oxooctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

The canonical SMILES for octyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-oxooctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is CCCCCCCCOC(=O)COc1cccc2c1C[C@H]1C[C@@H](O)[C@H](CCC(=O)CCCCC)[C@H]1C2.

What is the InChIKey of octyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-oxooctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

The InChIKey is WWCQMTXNRTXAEZ-DXLYGPJMSA-N. The full InChI is InChI=1S/C31H48O5/c1-3-5-7-8-9-11-18-35-31(34)22-36-30-15-12-13-23-19-27-24(20-28(23)30)21-29(33)26(27)17-16-25(32)14-10-6-4-2/h12-13,15,24,26-27,29,33H,3-11,14,16-22H2,1-2H3/t24-,26+,27-,29+/m0/s1.

What are the key properties of octyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-oxooctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

octyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-oxooctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate has a molecular weight of 500.72 g/mol, XLogP of 6.61, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for octyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-oxooctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is sourced from PubChem (CID 145001014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).