(2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol

C6H12O7 — CID 101196422

IUPAC(2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
SMILESOC[C@H]1O[C@H](O)C(O)(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12O7/c7-1-2-3(8)4(9)6(11,12)5(10)13-2/h2-5,7-12H,1H2/t2-,3-,4+,5+/m1/s1
InChIKeyPMERZXRYEPRZBF-MBMOQRBOSA-N
MW196.15 g/mol
LogP-3.90
Rot. Bonds1

About (2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol

(2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol (PubChem CID 101196422) has the molecular formula C6H12O7 and a molecular weight of 196.15 g/mol. Its IUPAC name is (2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol.

Molecular Properties

Compound Name(2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
PubChem CID101196422
Molecular FormulaC6H12O7
Molecular Weight196.15 g/mol
Exact Mass196.06
IUPAC Name(2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
SMILESOC[C@H]1O[C@H](O)C(O)(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12O7/c7-1-2-3(8)4(9)6(11,12)5(10)13-2/h2-5,7-12H,1H2/t2-,3-,4+,5+/m1/s1
InChIKeyPMERZXRYEPRZBF-MBMOQRBOSA-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'}

Analyze (2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol with MolForge

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Related Compounds

6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
CID 22286958
(2R,3R,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 118961526
3,3-difluoro-6-(hydroxymethyl)oxane-2,4,5-triol
CID 58092357
(3S,4R,5R,6S)-6-(hydroxymethyl)-3-(methylamino)oxane-2,3,4,5-tetrol
CID 176884296
(3R,4S,5S,6R)-3-(2-aminoethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 91278110
(3R,4S,5R,6R)-3-azido-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 175255242
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3-phenyloxane-2,3,4,5-tetrol
CID 57135995
(1S,4R,5R,6R)-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-1,2,5,6-tetrol
CID 91393562
(2S,3S,4S,5S)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 134824480
(3S,4S,5S)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 44603614
(2S,4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 131203511
(1R,3R,4S,5S,6S)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5,6-triol
CID 23638223

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol?
The IUPAC name of (2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol (CID 101196422) is (2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol.
What is the SMILES notation for (2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol?
The canonical SMILES for (2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol is OC[C@H]1O[C@H](O)C(O)(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol?
The InChIKey is PMERZXRYEPRZBF-MBMOQRBOSA-N. The full InChI is InChI=1S/C6H12O7/c7-1-2-3(8)4(9)6(11,12)5(10)13-2/h2-5,7-12H,1H2/t2-,3-,4+,5+/m1/s1.
What are the key properties of (2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol?
(2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-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 (2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol is sourced from PubChem (CID 101196422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).