(4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one

C8H14O3 — CID 13412067

IUPAC(4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one
SMILESC[C@H]1CC(=O)OC(C)(C)[C@@H]1O
InChIInChI=1S/C8H14O3/c1-5-4-6(9)11-8(2,3)7(5)10/h5,7,10H,4H2,1-3H3/t5-,7+/m0/s1
InChIKeyADKWLQYGBDUFQN-CAHLUQPWSA-N
MW158.20 g/mol
LogP0.71
Rot. Bonds

About (4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one

(4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one (PubChem CID 13412067) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one
PubChem CID13412067
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one
SMILESC[C@H]1CC(=O)OC(C)(C)[C@@H]1O
InChIInChI=1S/C8H14O3/c1-5-4-6(9)11-8(2,3)7(5)10/h5,7,10H,4H2,1-3H3/t5-,7+/m0/s1
InChIKeyADKWLQYGBDUFQN-CAHLUQPWSA-N
XLogP0.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-2-hydroxyacetic acid
CID 102133203
(3R)-2,2-dimethyl-5-oxooxolane-3-carboxylate
CID 6931352
4-(dimethoxymethyl)-5,5-dimethyloxolan-2-one
CID 71521739
5,6,6-trimethyloxan-2-one
CID 20872380
4-hydroxy-3,5,6,6-tetramethyloxan-2-one
CID 130150783
4,5-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one
CID 539051
5-methoxy-6,6-dimethyloxan-2-one
CID 153365185
(5R)-5-methoxy-6,6-dimethyloxan-2-one
CID 101461458
4,5,5,6,6-pentamethyloxan-2-one
CID 134335471
5-acetyl-4-methyloxolan-2-one
CID 14713998
7-methyl-1,4-dioxaspiro[2.4]heptan-5-one
CID 535523
4,4-dimethyl-1,2,3,3a,7,7a-hexahydropyrano[3,4-c]pyrrol-6-one
CID 130057017

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one?
The IUPAC name of (4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one (CID 13412067) is (4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one.
What is the SMILES notation for (4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one?
The canonical SMILES for (4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one is C[C@H]1CC(=O)OC(C)(C)[C@@H]1O.
What is the InChIKey of (4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one?
The InChIKey is ADKWLQYGBDUFQN-CAHLUQPWSA-N. The full InChI is InChI=1S/C8H14O3/c1-5-4-6(9)11-8(2,3)7(5)10/h5,7,10H,4H2,1-3H3/t5-,7+/m0/s1.
What are the key properties of (4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one?
(4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one has a molecular weight of 158.20 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one is sourced from PubChem (CID 13412067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).