(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-one

C7H12O5 — CID 135041602

IUPAC(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-one
SMILESC[C@@H]1C(CO)OC(=O)C(O)C1O
InChIInChI=1S/C7H12O5/c1-3-4(2-8)12-7(11)6(10)5(3)9/h3-6,8-10H,2H2,1H3/t3-,4?,5?,6?/m1/s1
InChIKeyDJNPYAWBFGRPQB-OMEINRLFSA-N
MW176.17 g/mol
LogP-1.74
Rot. Bonds1

About (5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-one

(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-one (PubChem CID 135041602) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-one.

Molecular Properties

Compound Name(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-one
PubChem CID135041602
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-one
SMILESC[C@@H]1C(CO)OC(=O)C(O)C1O
InChIInChI=1S/C7H12O5/c1-3-4(2-8)12-7(11)6(10)5(3)9/h3-6,8-10H,2H2,1H3/t3-,4?,5?,6?/m1/s1
InChIKeyDJNPYAWBFGRPQB-OMEINRLFSA-N
XLogP-1.74
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

delta-Gluconolactone
CID 7027
Aldono-1,5-lactone
CID 736
D-glucaro-1,5-lactone
CID 46926211
D-galactono-1,5-lactone
CID 439781
L-Glucono-1,5-lactone
CID 1549082
Homoisocitrate
CID 5460287
D-galactaro-1,5-lactone
CID 53321658
L-fucono-1,5-lactone
CID 445948
L-galactono-1,5-lactone
CID 22887200
D-glucaro-1,5-lactone(1-)
CID 46926210
D-galactaro-1,5-lactone(1-)
CID 86290100
Mannono-1,5-lactone
CID 151504

Frequently Asked Questions

What is the IUPAC name of (5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-one?
The IUPAC name of (5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-one (CID 135041602) is (5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-one.
What is the SMILES notation for (5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-one?
The canonical SMILES for (5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-one is C[C@@H]1C(CO)OC(=O)C(O)C1O.
What is the InChIKey of (5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-one?
The InChIKey is DJNPYAWBFGRPQB-OMEINRLFSA-N. The full InChI is InChI=1S/C7H12O5/c1-3-4(2-8)12-7(11)6(10)5(3)9/h3-6,8-10H,2H2,1H3/t3-,4?,5?,6?/m1/s1.
What are the key properties of (5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-one?
(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-one has a molecular weight of 176.17 g/mol, XLogP of -1.74, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-one is sourced from PubChem (CID 135041602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).