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

C36H58O17 — CID 162812614

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

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (PubChem CID 162812614) has the molecular formula C36H58O17 and a molecular weight of 762.84 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• PubChem CID: 162812614
• Molecular Formula: C36H58O17
• Molecular Weight: 762.84 g/mol
• Exact Mass: 762.37
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• SMILES: O=C(C=CC1CCC(O)CC1)OC[C@H]1O[C@@H](OC2CC(O)CC3OC(C4CCC(O)CC4)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)CC32)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C36H58O17/c37-14-25-28(42)30(44)32(46)36(52-25)51-24-13-21-22(49-34(24)17-4-8-19(39)9-5-17)11-20(40)12-23(21)50-35-33(47)31(45)29(43)26(53-35)15-48-27(41)10-3-16-1-6-18(38)7-2-16/h3,10,16-26,28-40,42-47H,1-2,4-9,11-15H2/t16?,17?,18?,19?,20?,21?,22?,23?,24?,25-,26-,28+,29-,30+,31+,32-,33-,34?,35-,36-/m1/s1
• InChIKey: OOPQBRJPGTWKQG-MHNSMARPSA-N
• XLogP: -2.51
• TPSA: 274.75 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.84
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (CID 162812614) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate.

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

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is O=C(C=CC1CCC(O)CC1)OC[C@H]1O[C@@H](OC2CC(O)CC3OC(C4CCC(O)CC4)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)CC32)[C@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is OOPQBRJPGTWKQG-MHNSMARPSA-N. The full InChI is InChI=1S/C36H58O17/c37-14-25-28(42)30(44)32(46)36(52-25)51-24-13-21-22(49-34(24)17-4-8-19(39)9-5-17)11-20(40)12-23(21)50-35-33(47)31(45)29(43)26(53-35)15-48-27(41)10-3-16-1-6-18(38)7-2-16/h3,10,16-26,28-40,42-47H,1-2,4-9,11-15H2/t16?,17?,18?,19?,20?,21?,22?,23?,24?,25-,26-,28+,29-,30+,31+,32-,33-,34?,35-,36-/m1/s1.

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

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate has a molecular weight of 762.84 g/mol, XLogP of -2.51, 10 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 162812614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).