(3S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4,4-dimethyloxolan-2-one

C8H14O4 — CID 102455178

IUPAC(3S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4,4-dimethyloxolan-2-one
SMILESCC(O)[C@H]1OC(=O)[C@@H](O)C1(C)C
InChIInChI=1S/C8H14O4/c1-4(9)6-8(2,3)5(10)7(11)12-6/h4-6,9-10H,1-3H3/t4?,5-,6-/m1/s1
InChIKeyKZURXFVVZFDXBF-YSLANXFLSA-N
MW174.20 g/mol
LogP-0.32
Rot. Bonds1

About (3S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4,4-dimethyloxolan-2-one

(3S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4,4-dimethyloxolan-2-one (PubChem CID 102455178) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (3S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4,4-dimethyloxolan-2-one
PubChem CID102455178
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(3S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4,4-dimethyloxolan-2-one
SMILESCC(O)[C@H]1OC(=O)[C@@H](O)C1(C)C
InChIInChI=1S/C8H14O4/c1-4(9)6-8(2,3)5(10)7(11)12-6/h4-6,9-10H,1-3H3/t4?,5-,6-/m1/s1
InChIKeyKZURXFVVZFDXBF-YSLANXFLSA-N
XLogP-0.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one
CID 130875371
1-(3,3-dimethyloxiran-2-yl)ethanol
CID 10920486
4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one
CID 13237842
(3R,4R,5S,6R)-6-(1-hydroxyethyl)-5-methyloxane-2,3,4,5-tetrol
CID 70388972
(2S,3R,4R,5S,6R)-6-(1-hydroxyethyl)-2,4,5-trimethyloxane-2,3,4,5-tetrol
CID 68989098
(3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one
CID 92979432
4-hydroxy-3-[(3R)-5-hydroxy-2,2-dimethyl-4-oxohexan-3-yl]-5,5-dimethyloxolan-2-one
CID 91526286
(3S,4R,5S)-5-(1,3-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one
CID 46832767
(3Z)-2,2-dimethyl-3-(2-methylpropylidene)cyclopropan-1-ol
CID 130355925
4-(1-hydroxyethyl)-3-propyloxetan-2-one
CID 139924529
(2S,4S)-2-(hydroxymethyl)-4-propan-2-yl-1,3-oxazolidin-5-one
CID 45082309
(1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 163043139

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4,4-dimethyloxolan-2-one?
The IUPAC name of (3S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4,4-dimethyloxolan-2-one (CID 102455178) is (3S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4,4-dimethyloxolan-2-one.
What is the SMILES notation for (3S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4,4-dimethyloxolan-2-one?
The canonical SMILES for (3S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4,4-dimethyloxolan-2-one is CC(O)[C@H]1OC(=O)[C@@H](O)C1(C)C.
What is the InChIKey of (3S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4,4-dimethyloxolan-2-one?
The InChIKey is KZURXFVVZFDXBF-YSLANXFLSA-N. The full InChI is InChI=1S/C8H14O4/c1-4(9)6-8(2,3)5(10)7(11)12-6/h4-6,9-10H,1-3H3/t4?,5-,6-/m1/s1.
What are the key properties of (3S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4,4-dimethyloxolan-2-one?
(3S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4,4-dimethyloxolan-2-one has a molecular weight of 174.20 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4,4-dimethyloxolan-2-one is sourced from PubChem (CID 102455178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).