benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-phenylmethoxycarbonyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

C38H46O7 — CID 134170314

About benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-phenylmethoxycarbonyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-phenylmethoxycarbonyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (PubChem CID 134170314) has the molecular formula C38H46O7 and a molecular weight of 614.78 g/mol. Its IUPAC name is benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-phenylmethoxycarbonyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-phenylmethoxycarbonyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
• PubChem CID: 134170314
• Molecular Formula: C38H46O7
• Molecular Weight: 614.78 g/mol
• Exact Mass: 614.32
• IUPAC Name: benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-phenylmethoxycarbonyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
• SMILES: CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OCc4ccccc4)c3C[C@H]2C[C@H]1OC(=O)OCc1ccccc1
• InChI: InChI=1S/C38H46O7/c1-2-3-6-17-31(39)19-20-32-33-21-29-16-11-18-35(42-26-37(40)43-24-27-12-7-4-8-13-27)34(29)22-30(33)23-36(32)45-38(41)44-25-28-14-9-5-10-15-28/h4-5,7-16,18,30-33,36,39H,2-3,6,17,19-26H2,1H3/t30-,31-,32+,33-,36+/m0/s1
• InChIKey: PESXHOXEEJKTPT-SPAFBDMYSA-N
• XLogP: 7.60
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.78
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
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 benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-phenylmethoxycarbonyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

The IUPAC name of benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-phenylmethoxycarbonyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (CID 134170314) is benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-phenylmethoxycarbonyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

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

The canonical SMILES for benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-phenylmethoxycarbonyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OCc4ccccc4)c3C[C@H]2C[C@H]1OC(=O)OCc1ccccc1.

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

The InChIKey is PESXHOXEEJKTPT-SPAFBDMYSA-N. The full InChI is InChI=1S/C38H46O7/c1-2-3-6-17-31(39)19-20-32-33-21-29-16-11-18-35(42-26-37(40)43-24-27-12-7-4-8-13-27)34(29)22-30(33)23-36(32)45-38(41)44-25-28-14-9-5-10-15-28/h4-5,7-16,18,30-33,36,39H,2-3,6,17,19-26H2,1H3/t30-,31-,32+,33-,36+/m0/s1.

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

benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-phenylmethoxycarbonyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate has a molecular weight of 614.78 g/mol, XLogP of 7.60, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-phenylmethoxycarbonyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is sourced from PubChem (CID 134170314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).