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

C27H46O14 — CID 163156110

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

(2R,3S,4S,5R,6S)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol (PubChem CID 163156110) has the molecular formula C27H46O14 and a molecular weight of 594.65 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6S)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 163156110
• Molecular Formula: C27H46O14
• Molecular Weight: 594.65 g/mol
• Exact Mass: 594.29
• IUPAC Name: (2R,3S,4S,5R,6S)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol
• SMILES: C[C@@H]1O[C@H](OC2CC3C(CC(O)CC3O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)OC2C2CCC(O)CC2)[C@@H](O)C(O)[C@H]1O
• InChI: InChI=1S/C27H46O14/c1-10-19(31)21(33)23(35)26(37-10)40-17-8-14-15(38-25(17)11-2-4-12(29)5-3-11)6-13(30)7-16(14)39-27-24(36)22(34)20(32)18(9-28)41-27/h10-36H,2-9H2,1H3/t10-,11?,12?,13?,14?,15?,16?,17?,18-,19-,20-,21?,22-,23-,24-,25?,26+,27-/m0/s1
• InChIKey: CWPRYHJVLXUAAX-NBONTTGWSA-N
• XLogP: -3.14
• TPSA: 228.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.65
LogP ≤ 5	-3.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4S,5R,6S)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol (CID 163156110) is (2R,3S,4S,5R,6S)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for (2R,3S,4S,5R,6S)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@H](OC2CC3C(CC(O)CC3O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)OC2C2CCC(O)CC2)[C@@H](O)C(O)[C@H]1O.

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

The InChIKey is CWPRYHJVLXUAAX-NBONTTGWSA-N. The full InChI is InChI=1S/C27H46O14/c1-10-19(31)21(33)23(35)26(37-10)40-17-8-14-15(38-25(17)11-2-4-12(29)5-3-11)6-13(30)7-16(14)39-27-24(36)22(34)20(32)18(9-28)41-27/h10-36H,2-9H2,1H3/t10-,11?,12?,13?,14?,15?,16?,17?,18-,19-,20-,21?,22-,23-,24-,25?,26+,27-/m0/s1.

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

(2R,3S,4S,5R,6S)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol has a molecular weight of 594.65 g/mol, XLogP of -3.14, 6 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6S)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163156110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).