hexane-1,2,3,4,5,6-hexol;1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol

C18H38O17 — CID 174522135

IUPAChexane-1,2,3,4,5,6-hexol;1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol
SMILESOCC(O)C(O)C(O)C(O)C(O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C12H24O11.C6H14O6/c13-1-3(15)5(16)7(18)9(20)11(22)12-10(21)8(19)6(17)4(2-14)23-12;7-1-3(9)5(11)6(12)4(10)2-8/h3-22H,1-2H2;3-12H,1-2H2/t3?,4-,5?,6-,7?,8+,9?,10-,11?,12?;/m1./s1
InChIKeyGWJKXLVOTBRWNK-YBOZICCVSA-N
MW526.49 g/mol
LogP-9.96
Rot. Bonds12

About hexane-1,2,3,4,5,6-hexol;1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol

hexane-1,2,3,4,5,6-hexol;1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol (PubChem CID 174522135) has the molecular formula C18H38O17 and a molecular weight of 526.49 g/mol. Its IUPAC name is hexane-1,2,3,4,5,6-hexol;1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Namehexane-1,2,3,4,5,6-hexol;1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol
PubChem CID174522135
Molecular FormulaC18H38O17
Molecular Weight526.49 g/mol
Exact Mass526.21
IUPAC Namehexane-1,2,3,4,5,6-hexol;1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol
SMILESOCC(O)C(O)C(O)C(O)C(O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C12H24O11.C6H14O6/c13-1-3(15)5(16)7(18)9(20)11(22)12-10(21)8(19)6(17)4(2-14)23-12;7-1-3(9)5(11)6(12)4(10)2-8/h3-22H,1-2H2;3-12H,1-2H2/t3?,4-,5?,6-,7?,8+,9?,10-,11?,12?;/m1./s1
InChIKeyGWJKXLVOTBRWNK-YBOZICCVSA-N
XLogP-9.96
TPSA332.91 Ų
H-Bond Donors16
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 5-9.96
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1017

Analyze hexane-1,2,3,4,5,6-hexol;1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol with MolForge

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Related Compounds

(2R,3S,4R,5R)-1-[(2R,3R,4S,5S,6R)-5-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol
CID 141110892
(3R,4S,5S,6R)-6-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxane-2,3,4,5-tetrol
CID 91197418
(1S,2S,3S,4R)-1-[(2R,3S,4S,5S)-6-chloro-3,4,5-trihydroxyoxan-2-yl]pentane-1,2,3,4,5-pentol
CID 70420715
(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
6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 160747634
(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
bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol
CID 159403758
(2S,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 172768726
(2S,3R,4R)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,5-tetrol
CID 91862445
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 158253201
(3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58060781

Frequently Asked Questions

What is the IUPAC name of hexane-1,2,3,4,5,6-hexol;1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol?
The IUPAC name of hexane-1,2,3,4,5,6-hexol;1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol (CID 174522135) is hexane-1,2,3,4,5,6-hexol;1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for hexane-1,2,3,4,5,6-hexol;1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for hexane-1,2,3,4,5,6-hexol;1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol is OCC(O)C(O)C(O)C(O)C(O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.OCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of hexane-1,2,3,4,5,6-hexol;1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol?
The InChIKey is GWJKXLVOTBRWNK-YBOZICCVSA-N. The full InChI is InChI=1S/C12H24O11.C6H14O6/c13-1-3(15)5(16)7(18)9(20)11(22)12-10(21)8(19)6(17)4(2-14)23-12;7-1-3(9)5(11)6(12)4(10)2-8/h3-22H,1-2H2;3-12H,1-2H2/t3?,4-,5?,6-,7?,8+,9?,10-,11?,12?;/m1./s1.
What are the key properties of hexane-1,2,3,4,5,6-hexol;1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol?
hexane-1,2,3,4,5,6-hexol;1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol has a molecular weight of 526.49 g/mol, XLogP of -9.96, 12 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,2,3,4,5,6-hexol;1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 174522135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).