(2R,3S,4S)-2-(hydroxymethyl)oxane-2,3,4,5,5-pentol

C6H12O7 — CID 130771848

IUPAC(2R,3S,4S)-2-(hydroxymethyl)oxane-2,3,4,5,5-pentol
SMILESOC[C@@]1(O)OCC(O)(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12O7/c7-1-6(12)4(9)3(8)5(10,11)2-13-6/h3-4,7-12H,1-2H2/t3-,4-,6+/m0/s1
InChIKeyGRAUPEKRSOITOW-RVJQKOHUSA-N
MW196.15 g/mol
LogP-3.90
Rot. Bonds1

About (2R,3S,4S)-2-(hydroxymethyl)oxane-2,3,4,5,5-pentol

(2R,3S,4S)-2-(hydroxymethyl)oxane-2,3,4,5,5-pentol (PubChem CID 130771848) has the molecular formula C6H12O7 and a molecular weight of 196.15 g/mol. Its IUPAC name is (2R,3S,4S)-2-(hydroxymethyl)oxane-2,3,4,5,5-pentol.

Molecular Properties

Compound Name(2R,3S,4S)-2-(hydroxymethyl)oxane-2,3,4,5,5-pentol
PubChem CID130771848
Molecular FormulaC6H12O7
Molecular Weight196.15 g/mol
Exact Mass196.06
IUPAC Name(2R,3S,4S)-2-(hydroxymethyl)oxane-2,3,4,5,5-pentol
SMILESOC[C@@]1(O)OCC(O)(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12O7/c7-1-6(12)4(9)3(8)5(10,11)2-13-6/h3-4,7-12H,1-2H2/t3-,4-,6+/m0/s1
InChIKeyGRAUPEKRSOITOW-RVJQKOHUSA-N
XLogP-3.90
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500196.15
LogP ≤ 5-3.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71751872
(3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol
CID 90472720
(4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 22814148
(2S,3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971021
(3S,4S,5R)-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
CID 142655831
(4S,5R,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one
CID 11378826
(4R)-2-(hydroxymethyl)-4,5-dimethyloxane-2,3-diol
CID 118362949
(4S,5S,6S)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one
CID 25119139
[(3R,4S,5S)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hypofluorite
CID 175753100
(4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol
CID 59927511
2-(hydroxymethyl)oxane-2,3,5-triol
CID 91319547
(1S,3S,4S,5S)-1,3-bis(hydroxymethyl)-2,6,7-trioxabicyclo[3.2.0]heptane-3,4-diol
CID 172914148

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2-(hydroxymethyl)oxane-2,3,4,5,5-pentol?
The IUPAC name of (2R,3S,4S)-2-(hydroxymethyl)oxane-2,3,4,5,5-pentol (CID 130771848) is (2R,3S,4S)-2-(hydroxymethyl)oxane-2,3,4,5,5-pentol.
What is the SMILES notation for (2R,3S,4S)-2-(hydroxymethyl)oxane-2,3,4,5,5-pentol?
The canonical SMILES for (2R,3S,4S)-2-(hydroxymethyl)oxane-2,3,4,5,5-pentol is OC[C@@]1(O)OCC(O)(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S)-2-(hydroxymethyl)oxane-2,3,4,5,5-pentol?
The InChIKey is GRAUPEKRSOITOW-RVJQKOHUSA-N. The full InChI is InChI=1S/C6H12O7/c7-1-6(12)4(9)3(8)5(10,11)2-13-6/h3-4,7-12H,1-2H2/t3-,4-,6+/m0/s1.
What are the key properties of (2R,3S,4S)-2-(hydroxymethyl)oxane-2,3,4,5,5-pentol?
(2R,3S,4S)-2-(hydroxymethyl)oxane-2,3,4,5,5-pentol has a molecular weight of 196.15 g/mol, XLogP of -3.90, 1 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2-(hydroxymethyl)oxane-2,3,4,5,5-pentol is sourced from PubChem (CID 130771848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).