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

C33H50O12 — CID 172873399

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

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 172873399) has the molecular formula C33H50O12 and a molecular weight of 638.75 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 172873399
• Molecular Formula: C33H50O12
• Molecular Weight: 638.75 g/mol
• Exact Mass: 638.33
• IUPAC Name: 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: CCCCCc1cc(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)c2c(c1)OC(C)(C)C1CCC(C)=CC21
• InChI: InChI=1S/C33H50O12/c1-5-6-7-8-17-12-20(24-18-11-16(2)9-10-19(18)33(3,4)45-21(24)13-17)42-32-30(40)28(38)26(36)23(44-32)15-41-31-29(39)27(37)25(35)22(14-34)43-31/h11-13,18-19,22-23,25-32,34-40H,5-10,14-15H2,1-4H3
• InChIKey: RZFRCPSGNXCKHX-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 187.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.75
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 172873399) is 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

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

The canonical SMILES for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is CCCCCc1cc(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)c2c(c1)OC(C)(C)C1CCC(C)=CC21.

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

The InChIKey is RZFRCPSGNXCKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O12/c1-5-6-7-8-17-12-20(24-18-11-16(2)9-10-19(18)33(3,4)45-21(24)13-17)42-32-30(40)28(38)26(36)23(44-32)15-41-31-29(39)27(37)25(35)22(14-34)43-31/h11-13,18-19,22-23,25-32,34-40H,5-10,14-15H2,1-4H3.

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

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 638.75 g/mol, XLogP of 1.03, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 172873399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).