(2R,3R,5S,6R)-1-[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,2,3,4,5,6-hexol

C12H22O12 — CID 142629034

IUPAC(2R,3R,5S,6R)-1-[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,2,3,4,5,6-hexol
SMILESOC[C@]1(O)OC(C2(O)[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O12/c13-1-11(22)7(19)5(17)6(18)10(24-11)12(23)8(20)3(15)2(14)4(16)9(12)21/h2-10,13-23H,1H2/t2?,3-,4+,5-,6+,7+,8-,9-,10?,11+,12?/m1/s1
InChIKeyDZIQRYZCAPAFAN-CANCATPMSA-N
MW358.30 g/mol
LogP-7.30
Rot. Bonds2

About (2R,3R,5S,6R)-1-[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,2,3,4,5,6-hexol

(2R,3R,5S,6R)-1-[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,2,3,4,5,6-hexol (PubChem CID 142629034) has the molecular formula C12H22O12 and a molecular weight of 358.30 g/mol. Its IUPAC name is (2R,3R,5S,6R)-1-[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2R,3R,5S,6R)-1-[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,2,3,4,5,6-hexol
PubChem CID142629034
Molecular FormulaC12H22O12
Molecular Weight358.30 g/mol
Exact Mass358.11
IUPAC Name(2R,3R,5S,6R)-1-[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,2,3,4,5,6-hexol
SMILESOC[C@]1(O)OC(C2(O)[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O12/c13-1-11(22)7(19)5(17)6(18)10(24-11)12(23)8(20)3(15)2(14)4(16)9(12)21/h2-10,13-23H,1H2/t2?,3-,4+,5-,6+,7+,8-,9-,10?,11+,12?/m1/s1
InChIKeyDZIQRYZCAPAFAN-CANCATPMSA-N
XLogP-7.30
TPSA231.76 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500358.30
LogP ≤ 5-7.30
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

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

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Related Compounds

(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;cyclohexane-1,2,3,4,5,6-hexol
CID 67600990
(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101
(2S,3S,4S,5S,6S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71720259
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 174522323
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(methoxymethyl)oxolane-2,3,4-triol
CID 131086029
(2S,3S,4S,5S)-5-(chloromethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol
CID 131187722
6-amino-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 140979265
(3S,4S,5S)-5-[(2-hydroxyethylamino)methyl]-2-(hydroxymethyl)oxolane-2,3,4-triol
CID 170042168
(3S,4S,5S)-5-(azidomethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol
CID 14183822
(2R,3S,4R,5S)-5-(azidomethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol
CID 161396691
[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] prop-2-ynoate
CID 170552365
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70152733

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S,6R)-1-[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,2,3,4,5,6-hexol?
The IUPAC name of (2R,3R,5S,6R)-1-[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,2,3,4,5,6-hexol (CID 142629034) is (2R,3R,5S,6R)-1-[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2R,3R,5S,6R)-1-[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2R,3R,5S,6R)-1-[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,2,3,4,5,6-hexol is OC[C@]1(O)OC(C2(O)[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,5S,6R)-1-[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,2,3,4,5,6-hexol?
The InChIKey is DZIQRYZCAPAFAN-CANCATPMSA-N. The full InChI is InChI=1S/C12H22O12/c13-1-11(22)7(19)5(17)6(18)10(24-11)12(23)8(20)3(15)2(14)4(16)9(12)21/h2-10,13-23H,1H2/t2?,3-,4+,5-,6+,7+,8-,9-,10?,11+,12?/m1/s1.
What are the key properties of (2R,3R,5S,6R)-1-[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,2,3,4,5,6-hexol?
(2R,3R,5S,6R)-1-[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,2,3,4,5,6-hexol has a molecular weight of 358.30 g/mol, XLogP of -7.30, 2 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,6R)-1-[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 142629034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).