1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl cyclopentanecarboxylate

C30H44O6 — CID 90281616

About 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl cyclopentanecarboxylate

1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl cyclopentanecarboxylate (PubChem CID 90281616) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl cyclopentanecarboxylate.

Molecular Properties

• Compound Name: 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl cyclopentanecarboxylate
• PubChem CID: 90281616
• Molecular Formula: C30H44O6
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.31
• IUPAC Name: 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl cyclopentanecarboxylate
• SMILES: CCCCCC(CCC1C(O)CC2Cc3c(cccc3OCC(=O)OC)CC21)OC(=O)C1CCCC1
• InChI: InChI=1S/C30H44O6/c1-3-4-5-12-23(36-30(33)20-9-6-7-10-20)14-15-24-25-16-21-11-8-13-28(35-19-29(32)34-2)26(21)17-22(25)18-27(24)31/h8,11,13,20,22-25,27,31H,3-7,9-10,12,14-19H2,1-2H3
• InChIKey: XIQDZVLSDUHZCM-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl cyclopentanecarboxylate?

The IUPAC name of 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl cyclopentanecarboxylate (CID 90281616) is 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl cyclopentanecarboxylate.

What is the SMILES notation for 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl cyclopentanecarboxylate?

The canonical SMILES for 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl cyclopentanecarboxylate is CCCCCC(CCC1C(O)CC2Cc3c(cccc3OCC(=O)OC)CC21)OC(=O)C1CCCC1.

What is the InChIKey of 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl cyclopentanecarboxylate?

The InChIKey is XIQDZVLSDUHZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O6/c1-3-4-5-12-23(36-30(33)20-9-6-7-10-20)14-15-24-25-16-21-11-8-13-28(35-19-29(32)34-2)26(21)17-22(25)18-27(24)31/h8,11,13,20,22-25,27,31H,3-7,9-10,12,14-19H2,1-2H3.

What are the key properties of 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl cyclopentanecarboxylate?

1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl cyclopentanecarboxylate has a molecular weight of 500.68 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl cyclopentanecarboxylate is sourced from PubChem (CID 90281616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).