(1R,2R,4R)-4-[[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol;(3S,6R)-2-(hydroxymethyl)-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-3,4,5-triol;(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

C53H98O43 — CID 158764070

About (1R,2R,4R)-4-[[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol;(3S,6R)-2-(hydroxymethyl)-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-3,4,5-triol;(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

(1R,2R,4R)-4-[[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol;(3S,6R)-2-(hydroxymethyl)-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-3,4,5-triol;(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 158764070) has the molecular formula C53H98O43 and a molecular weight of 1423.32 g/mol. Its IUPAC name is (1R,2R,4R)-4-[[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol;(3S,6R)-2-(hydroxymethyl)-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-3,4,5-triol;(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (1R,2R,4R)-4-[[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol;(3S,6R)-2-(hydroxymethyl)-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-3,4,5-triol;(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• PubChem CID: 158764070
• Molecular Formula: C53H98O43
• Molecular Weight: 1423.32 g/mol
• Exact Mass: 1422.55
• IUPAC Name: (1R,2R,4R)-4-[[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol;(3S,6R)-2-(hydroxymethyl)-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-3,4,5-triol;(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• SMILES: OCC1C[C@H](COC[C@]2(CO)O[C@H](CO)C(O)[C@H]2O)C(O)[C@H](O)[C@@H]1O.OCC1O[C@@H](O)C(O)[C@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@@H](O)C1O.OCC1O[C@@H](O[C@@H]2C(CO)O[C@@H](O)C(O)[C@@H]2O)C(O)[C@H](O)[C@@H]1O.OCC1O[C@H](COC[C@H]2OC(CO)[C@@H](O)[C@@H](O)C2O)C(O)C(O)[C@@H]1O
• InChI: InChI=1S/C15H28O10.C14H26O11.2C12H22O11/c16-2-7-1-8(11(20)13(22)10(7)19)4-24-6-15(5-18)14(23)12(21)9(3-17)25-15;15-1-5-9(17)13(21)11(19)7(24-5)3-23-4-8-12(20)14(22)10(18)6(2-16)25-8;2*13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h7-14,16-23H,1-6H2;5-22H,1-4H2;2*3-20H,1-2H2/t7?,8-,9-,10-,11?,12?,13-,14-,15+;5?,6?,7-,8-,9-,10-,11?,12?,13-,14?;3?,4?,5-,6+,7-,8?,9?,10+,11+,12-;3?,4?,5-,6-,7+,8?,9?,10-,11-,12+/m1101/s1
• InChIKey: IPAPAGJOTDPARQ-LBKCJLRUSA-N
• XLogP: -20.55
• TPSA: 748.89 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 43
• Rotatable Bonds: 21
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1423.32
LogP ≤ 5	-20.55
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-[[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol;(3S,6R)-2-(hydroxymethyl)-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-3,4,5-triol;(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (1R,2R,4R)-4-[[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol;(3S,6R)-2-(hydroxymethyl)-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-3,4,5-triol;(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (CID 158764070) is (1R,2R,4R)-4-[[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol;(3S,6R)-2-(hydroxymethyl)-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-3,4,5-triol;(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (1R,2R,4R)-4-[[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol;(3S,6R)-2-(hydroxymethyl)-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-3,4,5-triol;(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (1R,2R,4R)-4-[[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol;(3S,6R)-2-(hydroxymethyl)-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-3,4,5-triol;(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is OCC1C[C@H](COC[C@]2(CO)O[C@H](CO)C(O)[C@H]2O)C(O)[C@H](O)[C@@H]1O.OCC1O[C@@H](O)C(O)[C@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@@H](O)C1O.OCC1O[C@@H](O[C@@H]2C(CO)O[C@@H](O)C(O)[C@@H]2O)C(O)[C@H](O)[C@@H]1O.OCC1O[C@H](COC[C@H]2OC(CO)[C@@H](O)[C@@H](O)C2O)C(O)C(O)[C@@H]1O.

What is the InChIKey of (1R,2R,4R)-4-[[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol;(3S,6R)-2-(hydroxymethyl)-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-3,4,5-triol;(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The InChIKey is IPAPAGJOTDPARQ-LBKCJLRUSA-N. The full InChI is InChI=1S/C15H28O10.C14H26O11.2C12H22O11/c16-2-7-1-8(11(20)13(22)10(7)19)4-24-6-15(5-18)14(23)12(21)9(3-17)25-15;15-1-5-9(17)13(21)11(19)7(24-5)3-23-4-8-12(20)14(22)10(18)6(2-16)25-8;2*13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h7-14,16-23H,1-6H2;5-22H,1-4H2;2*3-20H,1-2H2/t7?,8-,9-,10-,11?,12?,13-,14-,15+;5?,6?,7-,8-,9-,10-,11?,12?,13-,14?;3?,4?,5-,6+,7-,8?,9?,10+,11+,12-;3?,4?,5-,6-,7+,8?,9?,10-,11-,12+/m1101/s1.

What are the key properties of (1R,2R,4R)-4-[[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol;(3S,6R)-2-(hydroxymethyl)-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-3,4,5-triol;(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

(1R,2R,4R)-4-[[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol;(3S,6R)-2-(hydroxymethyl)-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-3,4,5-triol;(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 1423.32 g/mol, XLogP of -20.55, 21 rotatable bonds, 32 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4R)-4-[[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol;(3S,6R)-2-(hydroxymethyl)-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-3,4,5-triol;(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 158764070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).