4-[[4-[[5-[[5-[[5-[[6-(2-ethyl-2-methylpentyl)-3-hydroxy-4,5-didehydro-3,6-dihydro-2H-pyran-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydroxycyclohex-3-en-1-yl]methoxymethyl]-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-5-(hydroxymethyl)cyclohexane-1,2,3-triol

C54H92O24 — CID 89290154

About 4-[[4-[[5-[[5-[[5-[[6-(2-ethyl-2-methylpentyl)-3-hydroxy-4,5-didehydro-3,6-dihydro-2H-pyran-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydroxycyclohex-3-en-1-yl]methoxymethyl]-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-5-(hydroxymethyl)cyclohexane-1,2,3-triol

4-[[4-[[5-[[5-[[5-[[6-(2-ethyl-2-methylpentyl)-3-hydroxy-4,5-didehydro-3,6-dihydro-2H-pyran-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydroxycyclohex-3-en-1-yl]methoxymethyl]-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-5-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 89290154) has the molecular formula C54H92O24 and a molecular weight of 1125.31 g/mol. Its IUPAC name is 4-[[4-[[5-[[5-[[5-[[6-(2-ethyl-2-methylpentyl)-3-hydroxy-4,5-didehydro-3,6-dihydro-2H-pyran-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydroxycyclohex-3-en-1-yl]methoxymethyl]-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-5-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

• Compound Name: 4-[[4-[[5-[[5-[[5-[[6-(2-ethyl-2-methylpentyl)-3-hydroxy-4,5-didehydro-3,6-dihydro-2H-pyran-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydroxycyclohex-3-en-1-yl]methoxymethyl]-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-5-(hydroxymethyl)cyclohexane-1,2,3-triol
• PubChem CID: 89290154
• Molecular Formula: C54H92O24
• Molecular Weight: 1125.31 g/mol
• Exact Mass: 1124.60
• IUPAC Name: 4-[[4-[[5-[[5-[[5-[[6-(2-ethyl-2-methylpentyl)-3-hydroxy-4,5-didehydro-3,6-dihydro-2H-pyran-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydroxycyclohex-3-en-1-yl]methoxymethyl]-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-5-(hydroxymethyl)cyclohexane-1,2,3-triol
• SMILES: CCCC(C)(CC)CC1C#CC(O)C(COCC2C(CO)OC(COCC3C(CO)OC(OCC4C=C(O)C(O)C(COCC5C(CO)CC(COCC6C(CO)CC(O)C(O)C6O)C(O)C5O)C4)C(O)C3O)C(O)C2O)O1
• InChI: InChI=1S/C54H92O24/c1-4-8-54(3,5-2)13-32-6-7-37(59)42(76-32)25-73-23-35-40(16-57)77-43(51(69)48(35)66)26-74-24-36-41(17-58)78-53(52(70)49(36)67)75-18-27-9-30(44(62)38(60)10-27)19-71-21-33-28(14-55)11-31(45(63)46(33)64)20-72-22-34-29(15-56)12-39(61)50(68)47(34)65/h10,27-37,39-53,55-70H,4-5,8-9,11-26H2,1-3H3
• InChIKey: SBRLQMPHGJIAFB-UHFFFAOYSA-N
• XLogP: -3.92
• TPSA: 397.52 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.31
LogP ≤ 5	-3.92
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-[[5-[[5-[[6-(2-ethyl-2-methylpentyl)-3-hydroxy-4,5-didehydro-3,6-dihydro-2H-pyran-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydroxycyclohex-3-en-1-yl]methoxymethyl]-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-5-(hydroxymethyl)cyclohexane-1,2,3-triol?

The IUPAC name of 4-[[4-[[5-[[5-[[5-[[6-(2-ethyl-2-methylpentyl)-3-hydroxy-4,5-didehydro-3,6-dihydro-2H-pyran-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydroxycyclohex-3-en-1-yl]methoxymethyl]-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-5-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 89290154) is 4-[[4-[[5-[[5-[[5-[[6-(2-ethyl-2-methylpentyl)-3-hydroxy-4,5-didehydro-3,6-dihydro-2H-pyran-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydroxycyclohex-3-en-1-yl]methoxymethyl]-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-5-(hydroxymethyl)cyclohexane-1,2,3-triol.

What is the SMILES notation for 4-[[4-[[5-[[5-[[5-[[6-(2-ethyl-2-methylpentyl)-3-hydroxy-4,5-didehydro-3,6-dihydro-2H-pyran-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydroxycyclohex-3-en-1-yl]methoxymethyl]-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-5-(hydroxymethyl)cyclohexane-1,2,3-triol?

The canonical SMILES for 4-[[4-[[5-[[5-[[5-[[6-(2-ethyl-2-methylpentyl)-3-hydroxy-4,5-didehydro-3,6-dihydro-2H-pyran-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydroxycyclohex-3-en-1-yl]methoxymethyl]-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-5-(hydroxymethyl)cyclohexane-1,2,3-triol is CCCC(C)(CC)CC1C#CC(O)C(COCC2C(CO)OC(COCC3C(CO)OC(OCC4C=C(O)C(O)C(COCC5C(CO)CC(COCC6C(CO)CC(O)C(O)C6O)C(O)C5O)C4)C(O)C3O)C(O)C2O)O1.

What is the InChIKey of 4-[[4-[[5-[[5-[[5-[[6-(2-ethyl-2-methylpentyl)-3-hydroxy-4,5-didehydro-3,6-dihydro-2H-pyran-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydroxycyclohex-3-en-1-yl]methoxymethyl]-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-5-(hydroxymethyl)cyclohexane-1,2,3-triol?

The InChIKey is SBRLQMPHGJIAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H92O24/c1-4-8-54(3,5-2)13-32-6-7-37(59)42(76-32)25-73-23-35-40(16-57)77-43(51(69)48(35)66)26-74-24-36-41(17-58)78-53(52(70)49(36)67)75-18-27-9-30(44(62)38(60)10-27)19-71-21-33-28(14-55)11-31(45(63)46(33)64)20-72-22-34-29(15-56)12-39(61)50(68)47(34)65/h10,27-37,39-53,55-70H,4-5,8-9,11-26H2,1-3H3.

What are the key properties of 4-[[4-[[5-[[5-[[5-[[6-(2-ethyl-2-methylpentyl)-3-hydroxy-4,5-didehydro-3,6-dihydro-2H-pyran-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydroxycyclohex-3-en-1-yl]methoxymethyl]-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-5-(hydroxymethyl)cyclohexane-1,2,3-triol?

4-[[4-[[5-[[5-[[5-[[6-(2-ethyl-2-methylpentyl)-3-hydroxy-4,5-didehydro-3,6-dihydro-2H-pyran-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydroxycyclohex-3-en-1-yl]methoxymethyl]-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-5-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 1125.31 g/mol, XLogP of -3.92, 28 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[5-[[5-[[5-[[6-(2-ethyl-2-methylpentyl)-3-hydroxy-4,5-didehydro-3,6-dihydro-2H-pyran-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydroxycyclohex-3-en-1-yl]methoxymethyl]-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-5-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 89290154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).