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

C6H10O4 — CID 118048937

IUPAC(3S,4S,6S)-4,6-dihydroxy-3-methyloxan-2-one
SMILESC[C@@H]1C(=O)O[C@H](O)C[C@@H]1O
InChIInChI=1S/C6H10O4/c1-3-4(7)2-5(8)10-6(3)9/h3-5,7-8H,2H2,1H3/t3-,4-,5-/m0/s1
InChIKeyZBEVDJHKQUZHGD-YUPRTTJUSA-N
MW146.14 g/mol
LogP-0.75
Rot. Bonds

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

(3S,4S,6S)-4,6-dihydroxy-3-methyloxan-2-one (PubChem CID 118048937) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is (3S,4S,6S)-4,6-dihydroxy-3-methyloxan-2-one.

Molecular Properties

Compound Name(3S,4S,6S)-4,6-dihydroxy-3-methyloxan-2-one
PubChem CID118048937
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Name(3S,4S,6S)-4,6-dihydroxy-3-methyloxan-2-one
SMILESC[C@@H]1C(=O)O[C@H](O)C[C@@H]1O
InChIInChI=1S/C6H10O4/c1-3-4(7)2-5(8)10-6(3)9/h3-5,7-8H,2H2,1H3/t3-,4-,5-/m0/s1
InChIKeyZBEVDJHKQUZHGD-YUPRTTJUSA-N
XLogP-0.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one
CID 91061020
(3R,4S,6S)-6-tert-butyl-4-hydroxy-3-methyloxan-2-one
CID 14780946
5-hydroxy-3-methyloxolan-2-one
CID 12794198
(3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 131067489
(3R,4S,14S)-4-hydroxy-3,14-dimethyl-oxacyclotetradecan-2-one
CID 10467617
(1S,5S,7R,10S,14R,16R,19S,20S,23R,25R,28S,29R,34R)-5-hydroxy-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone
CID 59163278
4-hydroxy-3-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 85303556
(3R,4S)-4-hydroxy-3-methyloxan-2-one
CID 10654248
(3S)-5-hydroxy-3-phenylsulfanyloxolan-2-one
CID 131853660
(3R,4R,5R,6R)-4-hydroxy-3,5,6-trimethyloxan-2-one
CID 58594793
(3R,4R,5S,8R,11R,12R,13S,16R,19R,20R,21S,24R)-4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione
CID 139065675
(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-4,6-dihydroxy-3-methyloxan-2-one?
The IUPAC name of (3S,4S,6S)-4,6-dihydroxy-3-methyloxan-2-one (CID 118048937) is (3S,4S,6S)-4,6-dihydroxy-3-methyloxan-2-one.
What is the SMILES notation for (3S,4S,6S)-4,6-dihydroxy-3-methyloxan-2-one?
The canonical SMILES for (3S,4S,6S)-4,6-dihydroxy-3-methyloxan-2-one is C[C@@H]1C(=O)O[C@H](O)C[C@@H]1O.
What is the InChIKey of (3S,4S,6S)-4,6-dihydroxy-3-methyloxan-2-one?
The InChIKey is ZBEVDJHKQUZHGD-YUPRTTJUSA-N. The full InChI is InChI=1S/C6H10O4/c1-3-4(7)2-5(8)10-6(3)9/h3-5,7-8H,2H2,1H3/t3-,4-,5-/m0/s1.
What are the key properties of (3S,4S,6S)-4,6-dihydroxy-3-methyloxan-2-one?
(3S,4S,6S)-4,6-dihydroxy-3-methyloxan-2-one has a molecular weight of 146.14 g/mol, XLogP of -0.75, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-4,6-dihydroxy-3-methyloxan-2-one is sourced from PubChem (CID 118048937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).