(3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol

C6H12O6 — CID 90472720

IUPAC(3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol
SMILESOCC1(O)OC[13C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1/i3+1
InChIKeyLKDRXBCSQODPBY-VJMGYBMTSA-N
MW181.15 g/mol
LogP-3.22
Rot. Bonds1

About (3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol

(3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol (PubChem CID 90472720) has the molecular formula C6H12O6 and a molecular weight of 181.15 g/mol. Its IUPAC name is (3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol
PubChem CID90472720
Molecular FormulaC6H12O6
Molecular Weight181.15 g/mol
Exact Mass181.07
IUPAC Name(3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol
SMILESOCC1(O)OC[13C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1/i3+1
InChIKeyLKDRXBCSQODPBY-VJMGYBMTSA-N
XLogP-3.22
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 5-3.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol?
The IUPAC name of (3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol (CID 90472720) is (3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol?
The canonical SMILES for (3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol is OCC1(O)OC[13C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol?
The InChIKey is LKDRXBCSQODPBY-VJMGYBMTSA-N. The full InChI is InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1/i3+1.
What are the key properties of (3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol?
(3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol has a molecular weight of 181.15 g/mol, XLogP of -3.22, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 90472720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).