(3S,4S,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-one

C6H10O7 — CID 175694437

IUPAC(3S,4S,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-one
SMILESO=C1OC(O)(CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H10O7/c7-1-6(12)4(10)2(8)3(9)5(11)13-6/h2-4,7-10,12H,1H2/t2-,3+,4+,6?/m1/s1
InChIKeyRXYFZTRQRPFZHG-XDJBDKDSSA-N
MW194.14 g/mol
LogP-3.69
Rot. Bonds1

About (3S,4S,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-one

(3S,4S,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-one (PubChem CID 175694437) has the molecular formula C6H10O7 and a molecular weight of 194.14 g/mol. Its IUPAC name is (3S,4S,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-one
PubChem CID175694437
Molecular FormulaC6H10O7
Molecular Weight194.14 g/mol
Exact Mass194.04
IUPAC Name(3S,4S,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-one
SMILESO=C1OC(O)(CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H10O7/c7-1-6(12)4(10)2(8)3(9)5(11)13-6/h2-4,7-10,12H,1H2/t2-,3+,4+,6?/m1/s1
InChIKeyRXYFZTRQRPFZHG-XDJBDKDSSA-N
XLogP-3.69
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.14
LogP ≤ 5-3.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-one?
The IUPAC name of (3S,4S,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-one (CID 175694437) is (3S,4S,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-one.
What is the SMILES notation for (3S,4S,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-one?
The canonical SMILES for (3S,4S,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-one is O=C1OC(O)(CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-one?
The InChIKey is RXYFZTRQRPFZHG-XDJBDKDSSA-N. The full InChI is InChI=1S/C6H10O7/c7-1-6(12)4(10)2(8)3(9)5(11)13-6/h2-4,7-10,12H,1H2/t2-,3+,4+,6?/m1/s1.
What are the key properties of (3S,4S,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-one?
(3S,4S,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-one has a molecular weight of 194.14 g/mol, XLogP of -3.69, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-one is sourced from PubChem (CID 175694437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).