[4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-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;6-(hydroxymethyl)oxane-2,4,5-triol

C42H68O17 — CID 177223243

About [4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-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;6-(hydroxymethyl)oxane-2,4,5-triol

[4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-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;6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 177223243) has the molecular formula C42H68O17 and a molecular weight of 844.99 g/mol. Its IUPAC name is [4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-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;6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

• Compound Name: [4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-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;6-(hydroxymethyl)oxane-2,4,5-triol
• PubChem CID: 177223243
• Molecular Formula: C42H68O17
• Molecular Weight: 844.99 g/mol
• Exact Mass: 844.45
• IUPAC Name: [4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-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;6-(hydroxymethyl)oxane-2,4,5-triol
• SMILES: CCCCCCCC[C@@H]1C(OC2CC(O)C(O)C(CO)O2)C[C@H]2Cc3c(cccc3OCC(=O)OC3CC(O)C(OC)C(CO)O3)C[C@H]21.OCC1OC(O)CC(O)C1O
• InChI: InChI=1S/C36H56O12.C6H12O5/c1-3-4-5-6-7-8-11-23-24-13-21-10-9-12-28(44-20-32(41)48-34-17-27(40)36(43-2)31(19-38)47-34)25(21)14-22(24)15-29(23)45-33-16-26(39)35(42)30(18-37)46-33;7-2-4-6(10)3(8)1-5(9)11-4/h9-10,12,22-24,26-27,29-31,33-40,42H,3-8,11,13-20H2,1-2H3;3-10H,1-2H2/t22-,23+,24-,26?,27?,29?,30?,31?,33?,34?,35?,36?;/m1./s1
• InChIKey: QOUKQJCNTYUTMN-ARPNGFNJSA-N
• XLogP: 0.22
• TPSA: 263.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.99
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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)-5-methoxyoxan-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;6-(hydroxymethyl)oxane-2,4,5-triol?

The IUPAC name of [4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-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;6-(hydroxymethyl)oxane-2,4,5-triol (CID 177223243) is [4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-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;6-(hydroxymethyl)oxane-2,4,5-triol.

What is the SMILES notation for [4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-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;6-(hydroxymethyl)oxane-2,4,5-triol?

The canonical SMILES for [4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-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;6-(hydroxymethyl)oxane-2,4,5-triol is CCCCCCCC[C@@H]1C(OC2CC(O)C(O)C(CO)O2)C[C@H]2Cc3c(cccc3OCC(=O)OC3CC(O)C(OC)C(CO)O3)C[C@H]21.OCC1OC(O)CC(O)C1O.

What is the InChIKey of [4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-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;6-(hydroxymethyl)oxane-2,4,5-triol?

The InChIKey is QOUKQJCNTYUTMN-ARPNGFNJSA-N. The full InChI is InChI=1S/C36H56O12.C6H12O5/c1-3-4-5-6-7-8-11-23-24-13-21-10-9-12-28(44-20-32(41)48-34-17-27(40)36(43-2)31(19-38)47-34)25(21)14-22(24)15-29(23)45-33-16-26(39)35(42)30(18-37)46-33;7-2-4-6(10)3(8)1-5(9)11-4/h9-10,12,22-24,26-27,29-31,33-40,42H,3-8,11,13-20H2,1-2H3;3-10H,1-2H2/t22-,23+,24-,26?,27?,29?,30?,31?,33?,34?,35?,36?;/m1./s1.

What are the key properties of [4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-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;6-(hydroxymethyl)oxane-2,4,5-triol?

[4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-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;6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 844.99 g/mol, XLogP of 0.22, 17 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-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;6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 177223243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).