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

C35H54O7 — CID 146419277

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

[(1R,2R,3aS,9aS)-5-(2-methoxy-2-oxoethoxy)-1-[(4S)-4-(oxan-2-yloxy)nonyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate (PubChem CID 146419277) has the molecular formula C35H54O7 and a molecular weight of 586.81 g/mol. Its IUPAC name is [(1R,2R,3aS,9aS)-5-(2-methoxy-2-oxoethoxy)-1-[(4S)-4-(oxan-2-yloxy)nonyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(1R,2R,3aS,9aS)-5-(2-methoxy-2-oxoethoxy)-1-[(4S)-4-(oxan-2-yloxy)nonyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate
• PubChem CID: 146419277
• Molecular Formula: C35H54O7
• Molecular Weight: 586.81 g/mol
• Exact Mass: 586.39
• IUPAC Name: [(1R,2R,3aS,9aS)-5-(2-methoxy-2-oxoethoxy)-1-[(4S)-4-(oxan-2-yloxy)nonyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate
• SMILES: CCCCC[C@@H](CCC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OC)c3C[C@H]2C[C@H]1OC(=O)CC(C)C)OC1CCCCO1
• InChI: InChI=1S/C35H54O7/c1-5-6-7-13-27(41-35-17-8-9-18-39-35)14-11-15-28-29-20-25-12-10-16-31(40-23-34(37)38-4)30(25)21-26(29)22-32(28)42-33(36)19-24(2)3/h10,12,16,24,26-29,32,35H,5-9,11,13-15,17-23H2,1-4H3/t26-,27-,28+,29-,32+,35?/m0/s1
• InChIKey: NRPYIBJDGDMROY-NIVIVSCNSA-N
• XLogP: 7.21
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.81
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-5-(2-methoxy-2-oxoethoxy)-1-[(4S)-4-(oxan-2-yloxy)nonyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate?

The IUPAC name of [(1R,2R,3aS,9aS)-5-(2-methoxy-2-oxoethoxy)-1-[(4S)-4-(oxan-2-yloxy)nonyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate (CID 146419277) is [(1R,2R,3aS,9aS)-5-(2-methoxy-2-oxoethoxy)-1-[(4S)-4-(oxan-2-yloxy)nonyl]-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)-5-(2-methoxy-2-oxoethoxy)-1-[(4S)-4-(oxan-2-yloxy)nonyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate?

The canonical SMILES for [(1R,2R,3aS,9aS)-5-(2-methoxy-2-oxoethoxy)-1-[(4S)-4-(oxan-2-yloxy)nonyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate is CCCCC[C@@H](CCC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OC)c3C[C@H]2C[C@H]1OC(=O)CC(C)C)OC1CCCCO1.

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

The InChIKey is NRPYIBJDGDMROY-NIVIVSCNSA-N. The full InChI is InChI=1S/C35H54O7/c1-5-6-7-13-27(41-35-17-8-9-18-39-35)14-11-15-28-29-20-25-12-10-16-31(40-23-34(37)38-4)30(25)21-26(29)22-32(28)42-33(36)19-24(2)3/h10,12,16,24,26-29,32,35H,5-9,11,13-15,17-23H2,1-4H3/t26-,27-,28+,29-,32+,35?/m0/s1.

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

[(1R,2R,3aS,9aS)-5-(2-methoxy-2-oxoethoxy)-1-[(4S)-4-(oxan-2-yloxy)nonyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate has a molecular weight of 586.81 g/mol, XLogP of 7.21, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3aS,9aS)-5-(2-methoxy-2-oxoethoxy)-1-[(4S)-4-(oxan-2-yloxy)nonyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate is sourced from PubChem (CID 146419277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).