[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate

C29H44O6 — CID 85469146

About [(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate

[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate (PubChem CID 85469146) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is [(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate
• PubChem CID: 85469146
• Molecular Formula: C29H44O6
• Molecular Weight: 488.67 g/mol
• Exact Mass: 488.31
• IUPAC Name: [(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate
• SMILES: CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OC)c3C[C@H]2C[C@H]1OC(=O)CC(C)C
• InChI: InChI=1S/C29H44O6/c1-5-6-7-10-22(30)12-13-23-24-15-20-9-8-11-26(34-18-29(32)33-4)25(20)16-21(24)17-27(23)35-28(31)14-19(2)3/h8-9,11,19,21-24,27,30H,5-7,10,12-18H2,1-4H3/t21-,22-,23+,24-,27+/m0/s1
• InChIKey: BXOZDGNKZGMHPS-RTCYWULBSA-N
• XLogP: 5.27
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.67
LogP ≤ 5	5.27
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 [(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate?

The IUPAC name of [(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate (CID 85469146) is [(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate.

What is the SMILES notation for [(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate?

The canonical SMILES for [(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate is CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OC)c3C[C@H]2C[C@H]1OC(=O)CC(C)C.

What is the InChIKey of [(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate?

The InChIKey is BXOZDGNKZGMHPS-RTCYWULBSA-N. The full InChI is InChI=1S/C29H44O6/c1-5-6-7-10-22(30)12-13-23-24-15-20-9-8-11-26(34-18-29(32)33-4)25(20)16-21(24)17-27(23)35-28(31)14-19(2)3/h8-9,11,19,21-24,27,30H,5-7,10,12-18H2,1-4H3/t21-,22-,23+,24-,27+/m0/s1.

What are the key properties of [(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate?

[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate has a molecular weight of 488.67 g/mol, XLogP of 5.27, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate is sourced from PubChem (CID 85469146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).