(2S,3R,4S,5S,6R)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2S,3R,4S,5S,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]-6-(hydroxymethyl)oxane-3,4,5-triol

C27H46O15 — CID 162818602

About (2S,3R,4S,5S,6R)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2S,3R,4S,5S,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]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2S,3R,4S,5S,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]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162818602) has the molecular formula C27H46O15 and a molecular weight of 610.65 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2S,3R,4S,5S,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]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2S,3R,4S,5S,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]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162818602
• Molecular Formula: C27H46O15
• Molecular Weight: 610.65 g/mol
• Exact Mass: 610.28
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2S,3R,4S,5S,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]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@H](OC2CC(O)CC3OC(C4CCC(O)CC4)C(O[C@H]4O[C@H](CO)[C@@H](O)C(O)[C@H]4O)CC32)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H46O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h10-37H,1-9H2/t10?,11?,12?,13?,14?,15?,16?,17-,18-,19-,20-,21+,22?,23-,24-,25?,26+,27+/m1/s1
• InChIKey: WVFZRVVNFDKZGQ-NZXGOPNVSA-N
• XLogP: -4.16
• TPSA: 248.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.65
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2S,3R,4S,5S,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]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2S,3R,4S,5S,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]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162818602) is (2S,3R,4S,5S,6R)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2S,3R,4S,5S,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]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2S,3R,4S,5S,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]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2S,3R,4S,5S,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]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@H](OC2CC(O)CC3OC(C4CCC(O)CC4)C(O[C@H]4O[C@H](CO)[C@@H](O)C(O)[C@H]4O)CC32)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2S,3R,4S,5S,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]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is WVFZRVVNFDKZGQ-NZXGOPNVSA-N. The full InChI is InChI=1S/C27H46O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h10-37H,1-9H2/t10?,11?,12?,13?,14?,15?,16?,17-,18-,19-,20-,21+,22?,23-,24-,25?,26+,27+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2S,3R,4S,5S,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]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2S,3R,4S,5S,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]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 610.65 g/mol, XLogP of -4.16, 7 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3-[(2S,3R,4S,5S,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]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162818602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).