(1R,2S,3S,4R,5R)-5-[2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexane-1,2,3,4-tetrol

C16H30O10 — CID 134581573

IUPAC(1R,2S,3S,4R,5R)-5-[2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexane-1,2,3,4-tetrol
SMILESCC(C)(CC1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H30O10/c1-16(2,4-6-3-7(18)10(20)12(22)9(6)19)26-15-14(24)13(23)11(21)8(5-17)25-15/h6-15,17-24H,3-5H2,1-2H3/t6?,7-,8-,9-,10+,11-,12+,13+,14-,15+/m1/s1
InChIKeyOMTHRXJFRURNQE-RJJCZGEASA-N
MW382.41 g/mol
LogP-3.56
Rot. Bonds5

About (1R,2S,3S,4R,5R)-5-[2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexane-1,2,3,4-tetrol

(1R,2S,3S,4R,5R)-5-[2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexane-1,2,3,4-tetrol (PubChem CID 134581573) has the molecular formula C16H30O10 and a molecular weight of 382.41 g/mol. Its IUPAC name is (1R,2S,3S,4R,5R)-5-[2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3S,4R,5R)-5-[2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexane-1,2,3,4-tetrol
PubChem CID134581573
Molecular FormulaC16H30O10
Molecular Weight382.41 g/mol
Exact Mass382.18
IUPAC Name(1R,2S,3S,4R,5R)-5-[2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexane-1,2,3,4-tetrol
SMILESCC(C)(CC1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H30O10/c1-16(2,4-6-3-7(18)10(20)12(22)9(6)19)26-15-14(24)13(23)11(21)8(5-17)25-15/h6-15,17-24H,3-5H2,1-2H3/t6?,7-,8-,9-,10+,11-,12+,13+,14-,15+/m1/s1
InChIKeyOMTHRXJFRURNQE-RJJCZGEASA-N
XLogP-3.56
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.41
LogP ≤ 5-3.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (1R,2S,3S,4R,5R)-5-[2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexane-1,2,3,4-tetrol with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol
CID 87182324
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,4-trihydroxy-6-(hydroxymethyl)cyclohexyl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59025262
(2R,4S,5S)-2-[(3S,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174111415
2-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanenitrile
CID 5459857
2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)-2-methylbutan-2-yl]oxyoxane-3,4,5-triol
CID 162952479
(2R,3R,4S,5S,6R)-2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91859061
2-[2,4-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-2-fluoropropanedioic acid
CID 123474915
(2S,4S,5S)-2-(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160852140
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,5R)-5-[2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexane-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3S,4R,5R)-5-[2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexane-1,2,3,4-tetrol (CID 134581573) is (1R,2S,3S,4R,5R)-5-[2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3S,4R,5R)-5-[2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3S,4R,5R)-5-[2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexane-1,2,3,4-tetrol is CC(C)(CC1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3S,4R,5R)-5-[2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexane-1,2,3,4-tetrol?
The InChIKey is OMTHRXJFRURNQE-RJJCZGEASA-N. The full InChI is InChI=1S/C16H30O10/c1-16(2,4-6-3-7(18)10(20)12(22)9(6)19)26-15-14(24)13(23)11(21)8(5-17)25-15/h6-15,17-24H,3-5H2,1-2H3/t6?,7-,8-,9-,10+,11-,12+,13+,14-,15+/m1/s1.
What are the key properties of (1R,2S,3S,4R,5R)-5-[2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexane-1,2,3,4-tetrol?
(1R,2S,3S,4R,5R)-5-[2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexane-1,2,3,4-tetrol has a molecular weight of 382.41 g/mol, XLogP of -3.56, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,5R)-5-[2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexane-1,2,3,4-tetrol is sourced from PubChem (CID 134581573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).