[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate

C42H68O24 — CID 162803135

About [6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate

[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate (PubChem CID 162803135) has the molecular formula C42H68O24 and a molecular weight of 956.98 g/mol. Its IUPAC name is [6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate
• PubChem CID: 162803135
• Molecular Formula: C42H68O24
• Molecular Weight: 956.98 g/mol
• Exact Mass: 956.41
• IUPAC Name: [6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate
• SMILES: O=C(C=CC1CCC(O)C(O)C1)OCC1OC(OC2CC(O)CC3OC(C4CCC(O)C(O)C4)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)CC23)C(O)C(O)C1O
• InChI: InChI=1S/C42H68O24/c43-12-26-30(51)33(54)37(58)41(63-26)66-39-35(56)31(52)27(13-44)64-42(39)62-25-11-18-23(60-38(25)16-3-5-20(47)22(49)8-16)9-17(45)10-24(18)61-40-36(57)34(55)32(53)28(65-40)14-59-29(50)6-2-15-1-4-19(46)21(48)7-15/h2,6,15-28,30-49,51-58H,1,3-5,7-14H2
• InChIKey: GZMDUJFCRHBJSW-UHFFFAOYSA-N
• XLogP: -6.74
• TPSA: 394.36 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.98
LogP ≤ 5	-6.74
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate?

The IUPAC name of [6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate (CID 162803135) is [6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate.

What is the SMILES notation for [6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate?

The canonical SMILES for [6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate is O=C(C=CC1CCC(O)C(O)C1)OCC1OC(OC2CC(O)CC3OC(C4CCC(O)C(O)C4)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)CC23)C(O)C(O)C1O.

What is the InChIKey of [6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate?

The InChIKey is GZMDUJFCRHBJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68O24/c43-12-26-30(51)33(54)37(58)41(63-26)66-39-35(56)31(52)27(13-44)64-42(39)62-25-11-18-23(60-38(25)16-3-5-20(47)22(49)8-16)9-17(45)10-24(18)61-40-36(57)34(55)32(53)28(65-40)14-59-29(50)6-2-15-1-4-19(46)21(48)7-15/h2,6,15-28,30-49,51-58H,1,3-5,7-14H2.

What are the key properties of [6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate?

[6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate has a molecular weight of 956.98 g/mol, XLogP of -6.74, 13 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-(3,4-dihydroxycyclohexyl)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 162803135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).