6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol

C24H48O22 — CID 160747634

IUPAC6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
SMILESOCC(O)C(O)C(O)C(O)CO[C@H]1OC(CO)[C@@H](O)[C@@H](O)C1O.OCC(O)C(O)C(O)C(O)CO[C@H]1OC(CO)[C@@H](O)[C@@H](O)C1O
InChIInChI=1S/2C12H24O11/c2*13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h2*4-21H,1-3H2/t2*4?,5?,6?,7?,8?,9-,10-,11?,12+/m11/s1
InChIKeyRWJWQKXVEITNKS-OIORIRLGSA-N
MW688.63 g/mol
LogP-11.52
Rot. Bonds16

About 6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol

6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol (PubChem CID 160747634) has the molecular formula C24H48O22 and a molecular weight of 688.63 g/mol. Its IUPAC name is 6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
PubChem CID160747634
Molecular FormulaC24H48O22
Molecular Weight688.63 g/mol
Exact Mass688.26
IUPAC Name6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
SMILESOCC(O)C(O)C(O)C(O)CO[C@H]1OC(CO)[C@@H](O)[C@@H](O)C1O.OCC(O)C(O)C(O)C(O)CO[C@H]1OC(CO)[C@@H](O)[C@@H](O)C1O
InChIInChI=1S/2C12H24O11/c2*13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h2*4-21H,1-3H2/t2*4?,5?,6?,7?,8?,9-,10-,11?,12+/m11/s1
InChIKeyRWJWQKXVEITNKS-OIORIRLGSA-N
XLogP-11.52
TPSA401.06 Ų
H-Bond Donors18
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.63
LogP ≤ 5-11.52
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1022

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Related Compounds

(2S,3R,4S,5S)-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 158355738
(3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 70822967
(2S,3S,4R,5R)-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 98047598
(3R,4R,5R)-6-[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 58587171
(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 91853294
(3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol
CID 164799894
(2S,3R,4S,5R)-6-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5R,6R)-5-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 91856692
(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one;(2R,3R,4R,5R)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 118692978
(2R,3R,4R,5R)-3,6-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexane-1,2,4,5-tetrol
CID 91861684
(2S,3R,4S,5R)-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 146672638
(2S,3R,4S,5S,6R)-2-[(2S)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10083634
(2S,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91850365

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol?
The IUPAC name of 6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol (CID 160747634) is 6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol.
What is the SMILES notation for 6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol?
The canonical SMILES for 6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol is OCC(O)C(O)C(O)C(O)CO[C@H]1OC(CO)[C@@H](O)[C@@H](O)C1O.OCC(O)C(O)C(O)C(O)CO[C@H]1OC(CO)[C@@H](O)[C@@H](O)C1O.
What is the InChIKey of 6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol?
The InChIKey is RWJWQKXVEITNKS-OIORIRLGSA-N. The full InChI is InChI=1S/2C12H24O11/c2*13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h2*4-21H,1-3H2/t2*4?,5?,6?,7?,8?,9-,10-,11?,12+/m11/s1.
What are the key properties of 6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol?
6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol has a molecular weight of 688.63 g/mol, XLogP of -11.52, 16 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol is sourced from PubChem (CID 160747634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).