2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(oxetane-3-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

C27H38O7 — CID 135139758

About 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(oxetane-3-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(oxetane-3-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 135139758) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(oxetane-3-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(oxetane-3-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• PubChem CID: 135139758
• Molecular Formula: C27H38O7
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.26
• IUPAC Name: 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(oxetane-3-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• SMILES: CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O)OC(=O)C1COC1
• InChI: InChI=1S/C27H38O7/c1-2-3-4-7-20(34-27(31)19-14-32-15-19)9-10-21-22-11-17-6-5-8-25(33-16-26(29)30)23(17)12-18(22)13-24(21)28/h5-6,8,18-22,24,28H,2-4,7,9-16H2,1H3,(H,29,30)/t18-,20-,21+,22-,24+/m0/s1
• InChIKey: HXKIFVSMYVNPBD-RDYNEMLHSA-N
• XLogP: 3.78
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
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 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(oxetane-3-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The IUPAC name of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(oxetane-3-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 135139758) is 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(oxetane-3-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

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

The canonical SMILES for 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(oxetane-3-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O)OC(=O)C1COC1.

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

The InChIKey is HXKIFVSMYVNPBD-RDYNEMLHSA-N. The full InChI is InChI=1S/C27H38O7/c1-2-3-4-7-20(34-27(31)19-14-32-15-19)9-10-21-22-11-17-6-5-8-25(33-16-26(29)30)23(17)12-18(22)13-24(21)28/h5-6,8,18-22,24,28H,2-4,7,9-16H2,1H3,(H,29,30)/t18-,20-,21+,22-,24+/m0/s1.

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

2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(oxetane-3-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 474.59 g/mol, XLogP of 3.78, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(oxetane-3-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 135139758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).