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

C37H63O9P — CID 176751979

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

butyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-dibutoxyphosphoryloxyethoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (PubChem CID 176751979) has the molecular formula C37H63O9P and a molecular weight of 682.88 g/mol. Its IUPAC name is butyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-dibutoxyphosphoryloxyethoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

Molecular Properties

• Compound Name: butyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-dibutoxyphosphoryloxyethoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
• PubChem CID: 176751979
• Molecular Formula: C37H63O9P
• Molecular Weight: 682.88 g/mol
• Exact Mass: 682.42
• IUPAC Name: butyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-dibutoxyphosphoryloxyethoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
• SMILES: CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OCCCC)c3C[C@H]2C[C@H]1O)OCCOP(=O)(OCCCC)OCCCC
• InChI: InChI=1S/C37H63O9P/c1-5-9-13-16-31(41-23-24-46-47(40,44-21-11-7-3)45-22-12-8-4)18-19-32-33-25-29-15-14-17-36(34(29)26-30(33)27-35(32)38)43-28-37(39)42-20-10-6-2/h14-15,17,30-33,35,38H,5-13,16,18-28H2,1-4H3/t30-,31-,32+,33-,35+/m0/s1
• InChIKey: AHNHIWSKQLGRMU-WUORMFBWSA-N
• XLogP: 8.62
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.88
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of butyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-dibutoxyphosphoryloxyethoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (CID 176751979) is butyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-dibutoxyphosphoryloxyethoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

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

The canonical SMILES for butyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-dibutoxyphosphoryloxyethoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OCCCC)c3C[C@H]2C[C@H]1O)OCCOP(=O)(OCCCC)OCCCC.

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

The InChIKey is AHNHIWSKQLGRMU-WUORMFBWSA-N. The full InChI is InChI=1S/C37H63O9P/c1-5-9-13-16-31(41-23-24-46-47(40,44-21-11-7-3)45-22-12-8-4)18-19-32-33-25-29-15-14-17-36(34(29)26-30(33)27-35(32)38)43-28-37(39)42-20-10-6-2/h14-15,17,30-33,35,38H,5-13,16,18-28H2,1-4H3/t30-,31-,32+,33-,35+/m0/s1.

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

butyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-dibutoxyphosphoryloxyethoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate has a molecular weight of 682.88 g/mol, XLogP of 8.62, 26 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-dibutoxyphosphoryloxyethoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is sourced from PubChem (CID 176751979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).