2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C39H60O17 — CID 172874769

About 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 172874769) has the molecular formula C39H60O17 and a molecular weight of 800.89 g/mol. Its IUPAC name is 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 172874769
• Molecular Formula: C39H60O17
• Molecular Weight: 800.89 g/mol
• Exact Mass: 800.38
• IUPAC Name: 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCc1cc(OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C2O)c2c(c1)OC(C)(C)C1CCC(C)=CC21
• InChI: InChI=1S/C39H60O17/c1-5-6-7-8-18-12-21(26-19-11-17(2)9-10-20(19)39(3,4)56-22(26)13-18)50-36-32(48)30(46)34(25(16-42)53-36)54-38-33(49)35(28(44)24(15-41)52-38)55-37-31(47)29(45)27(43)23(14-40)51-37/h11-13,19-20,23-25,27-38,40-49H,5-10,14-16H2,1-4H3
• InChIKey: UPWACTFHHLAPJQ-UHFFFAOYSA-N
• XLogP: -1.14
• TPSA: 266.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.89
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 172874769) is 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCc1cc(OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C2O)c2c(c1)OC(C)(C)C1CCC(C)=CC21.

What is the InChIKey of 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is UPWACTFHHLAPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O17/c1-5-6-7-8-18-12-21(26-19-11-17(2)9-10-20(19)39(3,4)56-22(26)13-18)50-36-32(48)30(46)34(25(16-42)53-36)54-38-33(49)35(28(44)24(15-41)52-38)55-37-31(47)29(45)27(43)23(14-40)51-37/h11-13,19-20,23-25,27-38,40-49H,5-10,14-16H2,1-4H3.

What are the key properties of 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 800.89 g/mol, XLogP of -1.14, 13 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 172874769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).