(3S,5R)-5-[(1R)-1,3-dihydroxypropyl]-3-methyloxolan-2-one

C8H14O4 — CID 130918436

IUPAC(3S,5R)-5-[(1R)-1,3-dihydroxypropyl]-3-methyloxolan-2-one
SMILESC[C@H]1C[C@H]([C@H](O)CCO)OC1=O
InChIInChI=1S/C8H14O4/c1-5-4-7(12-8(5)11)6(10)2-3-9/h5-7,9-10H,2-4H2,1H3/t5-,6+,7+/m0/s1
InChIKeyVZBHKQOHIDROCB-RRKCRQDMSA-N
MW174.20 g/mol
LogP-0.32
Rot. Bonds3

About (3S,5R)-5-[(1R)-1,3-dihydroxypropyl]-3-methyloxolan-2-one

(3S,5R)-5-[(1R)-1,3-dihydroxypropyl]-3-methyloxolan-2-one (PubChem CID 130918436) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (3S,5R)-5-[(1R)-1,3-dihydroxypropyl]-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-[(1R)-1,3-dihydroxypropyl]-3-methyloxolan-2-one
PubChem CID130918436
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(3S,5R)-5-[(1R)-1,3-dihydroxypropyl]-3-methyloxolan-2-one
SMILESC[C@H]1C[C@H]([C@H](O)CCO)OC1=O
InChIInChI=1S/C8H14O4/c1-5-4-7(12-8(5)11)6(10)2-3-9/h5-7,9-10H,2-4H2,1H3/t5-,6+,7+/m0/s1
InChIKeyVZBHKQOHIDROCB-RRKCRQDMSA-N
XLogP-0.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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

(3R,5S)-5-[(1R)-1-hydroxy-3-methylbutyl]-3-methyloxolan-2-one
CID 10012657
5-(hydroxymethyl)-3-methyloxolan-2-one
CID 13462626
(3R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxyoxolan-2-one
CID 15560245
(3R,5S,6S)-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one
CID 10997748
5-(1,2-dihydroxyethyl)-3-ethyloxolan-2-one
CID 68573722
(3S,5S)-3-chloro-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one
CID 14559212
(3S,5S)-3-amino-5-[(1R)-1,2-dihydroxyethyl]oxolan-2-one
CID 130893170
5-(4-hydroxybutyl)-3-methyloxolan-2-one
CID 75152246
ethene;5-(hydroxymethyl)-3-methyloxolan-2-one
CID 142303807
5-hydroxy-3-methyloxolan-2-one
CID 12794198
N-[(1S)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]acetamide
CID 59872962
3-methyl-5-[1-(phosphanylamino)ethyl]oxolan-2-one
CID 21062054

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[(1R)-1,3-dihydroxypropyl]-3-methyloxolan-2-one?
The IUPAC name of (3S,5R)-5-[(1R)-1,3-dihydroxypropyl]-3-methyloxolan-2-one (CID 130918436) is (3S,5R)-5-[(1R)-1,3-dihydroxypropyl]-3-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-5-[(1R)-1,3-dihydroxypropyl]-3-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-5-[(1R)-1,3-dihydroxypropyl]-3-methyloxolan-2-one is C[C@H]1C[C@H]([C@H](O)CCO)OC1=O.
What is the InChIKey of (3S,5R)-5-[(1R)-1,3-dihydroxypropyl]-3-methyloxolan-2-one?
The InChIKey is VZBHKQOHIDROCB-RRKCRQDMSA-N. The full InChI is InChI=1S/C8H14O4/c1-5-4-7(12-8(5)11)6(10)2-3-9/h5-7,9-10H,2-4H2,1H3/t5-,6+,7+/m0/s1.
What are the key properties of (3S,5R)-5-[(1R)-1,3-dihydroxypropyl]-3-methyloxolan-2-one?
(3S,5R)-5-[(1R)-1,3-dihydroxypropyl]-3-methyloxolan-2-one has a molecular weight of 174.20 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[(1R)-1,3-dihydroxypropyl]-3-methyloxolan-2-one is sourced from PubChem (CID 130918436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).