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

C36H58O18 — CID 162808964

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

[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate (PubChem CID 162808964) has the molecular formula C36H58O18 and a molecular weight of 778.84 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate
• PubChem CID: 162808964
• Molecular Formula: C36H58O18
• Molecular Weight: 778.84 g/mol
• Exact Mass: 778.36
• IUPAC Name: [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate
• SMILES: O=C(C=CC1CCC(O)C(O)C1)OCC1OC(OC2CC3C(OC4OC(CO)C(O)C(O)C4O)CC(O)CC3OC2C2CCC(O)CC2)C(O)C(O)C1O
• InChI: InChI=1S/C36H58O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h2,8,15-26,28-41,43-48H,1,3-7,9-14H2
• InChIKey: YRUBSNXATKUIPS-UHFFFAOYSA-N
• XLogP: -3.53
• TPSA: 294.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.84
LogP ≤ 5	-3.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate (CID 162808964) is [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate.

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

The canonical SMILES for [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate is O=C(C=CC1CCC(O)C(O)C1)OCC1OC(OC2CC3C(OC4OC(CO)C(O)C(O)C4O)CC(O)CC3OC2C2CCC(O)CC2)C(O)C(O)C1O.

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

The InChIKey is YRUBSNXATKUIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h2,8,15-26,28-41,43-48H,1,3-7,9-14H2.

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

[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate has a molecular weight of 778.84 g/mol, XLogP of -3.53, 10 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 162808964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).