[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,9aR)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

C29H44O8 — CID 177223235

About [(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,9aR)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,9aR)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (PubChem CID 177223235) has the molecular formula C29H44O8 and a molecular weight of 520.66 g/mol. Its IUPAC name is [(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,9aR)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

Molecular Properties

• Compound Name: [(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,9aR)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
• PubChem CID: 177223235
• Molecular Formula: C29H44O8
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.30
• IUPAC Name: [(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,9aR)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
• SMILES: CCCCCCCC[C@@H]1C(O)CC2Cc3c(cccc3OCC(=O)OC3CC(O)[C@H](O)C(CO)O3)C[C@H]21
• InChI: InChI=1S/C29H44O8/c1-2-3-4-5-6-7-10-20-21-12-18-9-8-11-25(22(18)13-19(21)14-23(20)31)35-17-27(33)37-28-15-24(32)29(34)26(16-30)36-28/h8-9,11,19-21,23-24,26,28-32,34H,2-7,10,12-17H2,1H3/t19?,20-,21+,23?,24?,26?,28?,29-/m0/s1
• InChIKey: WIYUHVWSXOBQLH-ANZKJIADSA-N
• XLogP: 2.90
• TPSA: 125.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,9aR)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

The IUPAC name of [(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,9aR)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (CID 177223235) is [(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,9aR)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

What is the SMILES notation for [(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,9aR)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

The canonical SMILES for [(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,9aR)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is CCCCCCCC[C@@H]1C(O)CC2Cc3c(cccc3OCC(=O)OC3CC(O)[C@H](O)C(CO)O3)C[C@H]21.

What is the InChIKey of [(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,9aR)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

The InChIKey is WIYUHVWSXOBQLH-ANZKJIADSA-N. The full InChI is InChI=1S/C29H44O8/c1-2-3-4-5-6-7-10-20-21-12-18-9-8-11-25(22(18)13-19(21)14-23(20)31)35-17-27(33)37-28-15-24(32)29(34)26(16-30)36-28/h8-9,11,19-21,23-24,26,28-32,34H,2-7,10,12-17H2,1H3/t19?,20-,21+,23?,24?,26?,28?,29-/m0/s1.

What are the key properties of [(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,9aR)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,9aR)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate has a molecular weight of 520.66 g/mol, XLogP of 2.90, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,9aR)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is sourced from PubChem (CID 177223235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).