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

C6H12O8 — CID 90758804

IUPAC(3S,5S,6S)-6-(dihydroxymethyl)oxane-2,3,4,4,5-pentol
SMILESOC(O)[C@H]1OC(O)[C@H](O)C(O)(O)[C@H]1O
InChIInChI=1S/C6H12O8/c7-2-1(4(9)10)14-5(11)3(8)6(2,12)13/h1-5,7-13H/t1-,2-,3-,5?/m0/s1
InChIKeyNIUWCNCULDBKKV-RYSWSZFFSA-N
MW212.15 g/mol
LogP-4.58
Rot. Bonds1

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

(3S,5S,6S)-6-(dihydroxymethyl)oxane-2,3,4,4,5-pentol (PubChem CID 90758804) has the molecular formula C6H12O8 and a molecular weight of 212.15 g/mol. Its IUPAC name is (3S,5S,6S)-6-(dihydroxymethyl)oxane-2,3,4,4,5-pentol.

Molecular Properties

Compound Name(3S,5S,6S)-6-(dihydroxymethyl)oxane-2,3,4,4,5-pentol
PubChem CID90758804
Molecular FormulaC6H12O8
Molecular Weight212.15 g/mol
Exact Mass212.05
IUPAC Name(3S,5S,6S)-6-(dihydroxymethyl)oxane-2,3,4,4,5-pentol
SMILESOC(O)[C@H]1OC(O)[C@H](O)C(O)(O)[C@H]1O
InChIInChI=1S/C6H12O8/c7-2-1(4(9)10)14-5(11)3(8)6(2,12)13/h1-5,7-13H/t1-,2-,3-,5?/m0/s1
InChIKeyNIUWCNCULDBKKV-RYSWSZFFSA-N
XLogP-4.58
TPSA150.84 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500212.15
LogP ≤ 5-4.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,5R,6S)-6-(dihydroxymethyl)-2-methyloxane-2,3,4,4,5-pentol
CID 139891188
(2S,3S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,4,5-pentol
CID 134812037
(2R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,3,4-tetrol
CID 130917800
[hydroxy-[(2S,3S,4S)-3,4,5-trihydroxyoxolan-2-yl]methyl]-trioxidophosphanium
CID 102233403
(2S,3R,4S,5R)-4-amino-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 57265207
(3R,4S,5R)-4-amino-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 54053132
(2R)-5-(1,2,3-trihydroxypropyl)oxolane-2,3,4-triol
CID 22887183
(3S,4R,5R)-5-[(1R,2R)-1,2,3-trihydroxypropyl]oxolane-2,3,4-triol
CID 67823819
(3R,4S,5R)-5-[(1R,2R)-1,2,3-trihydroxypropyl]oxolane-2,3,4-triol
CID 67824107
(2R,3S,4S,5R)-5-[(1S)-1-hydroxyethyl]oxolane-2,3,4-triol
CID 22885266
(2S,3S,4S,5S,6R)-6-(1,2,3-trihydroxypropyl)oxane-2,3,4,5-tetrol
CID 70476129
(2S,3R,4S,5S,6S)-6-[chloro(hydroxy)methyl]-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol
CID 57265409

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-6-(dihydroxymethyl)oxane-2,3,4,4,5-pentol?
The IUPAC name of (3S,5S,6S)-6-(dihydroxymethyl)oxane-2,3,4,4,5-pentol (CID 90758804) is (3S,5S,6S)-6-(dihydroxymethyl)oxane-2,3,4,4,5-pentol.
What is the SMILES notation for (3S,5S,6S)-6-(dihydroxymethyl)oxane-2,3,4,4,5-pentol?
The canonical SMILES for (3S,5S,6S)-6-(dihydroxymethyl)oxane-2,3,4,4,5-pentol is OC(O)[C@H]1OC(O)[C@H](O)C(O)(O)[C@H]1O.
What is the InChIKey of (3S,5S,6S)-6-(dihydroxymethyl)oxane-2,3,4,4,5-pentol?
The InChIKey is NIUWCNCULDBKKV-RYSWSZFFSA-N. The full InChI is InChI=1S/C6H12O8/c7-2-1(4(9)10)14-5(11)3(8)6(2,12)13/h1-5,7-13H/t1-,2-,3-,5?/m0/s1.
What are the key properties of (3S,5S,6S)-6-(dihydroxymethyl)oxane-2,3,4,4,5-pentol?
(3S,5S,6S)-6-(dihydroxymethyl)oxane-2,3,4,4,5-pentol has a molecular weight of 212.15 g/mol, XLogP of -4.58, 1 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S)-6-(dihydroxymethyl)oxane-2,3,4,4,5-pentol is sourced from PubChem (CID 90758804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).