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

C35H54O11 — CID 177223232

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

[4-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,3aR,9aR)-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (PubChem CID 177223232) has the molecular formula C35H54O11 and a molecular weight of 650.81 g/mol. Its IUPAC name is [4-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,3aR,9aR)-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

Molecular Properties

• Compound Name: [4-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,3aR,9aR)-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
• PubChem CID: 177223232
• Molecular Formula: C35H54O11
• Molecular Weight: 650.81 g/mol
• Exact Mass: 650.37
• IUPAC Name: [4-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,3aR,9aR)-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
• SMILES: CCCCCCCC[C@@H]1C(OC2CC(O)C(O)C(CO)O2)C[C@H]2Cc3c(cccc3OCC(=O)OC3CC(O)CC(CO)O3)C[C@H]21
• InChI: InChI=1S/C35H54O11/c1-2-3-4-5-6-7-10-25-26-12-21-9-8-11-29(42-20-32(40)46-33-16-23(38)15-24(18-36)43-33)27(21)13-22(26)14-30(25)44-34-17-28(39)35(41)31(19-37)45-34/h8-9,11,22-26,28,30-31,33-39,41H,2-7,10,12-20H2,1H3/t22-,23?,24?,25+,26-,28?,30?,31?,33?,34?,35?/m1/s1
• InChIKey: NOINFLNYTNHZDL-KLEGBLJESA-N
• XLogP: 2.78
• TPSA: 164.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.81
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,3aR,9aR)-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (CID 177223232) is [4-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,3aR,9aR)-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

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

The canonical SMILES for [4-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,3aR,9aR)-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is CCCCCCCC[C@@H]1C(OC2CC(O)C(O)C(CO)O2)C[C@H]2Cc3c(cccc3OCC(=O)OC3CC(O)CC(CO)O3)C[C@H]21.

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

The InChIKey is NOINFLNYTNHZDL-KLEGBLJESA-N. The full InChI is InChI=1S/C35H54O11/c1-2-3-4-5-6-7-10-25-26-12-21-9-8-11-29(42-20-32(40)46-33-16-23(38)15-24(18-36)43-33)27(21)13-22(26)14-30(25)44-34-17-28(39)35(41)31(19-37)45-34/h8-9,11,22-26,28,30-31,33-39,41H,2-7,10,12-20H2,1H3/t22-,23?,24?,25+,26-,28?,30?,31?,33?,34?,35?/m1/s1.

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

[4-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,3aR,9aR)-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate has a molecular weight of 650.81 g/mol, XLogP of 2.78, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,3aR,9aR)-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is sourced from PubChem (CID 177223232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).