ethyl (3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhexanoate

C13H24O5 — CID 67265967

IUPACethyl (3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhexanoate
SMILESCCC[C@@H](O)C(C(=O)OCC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H24O5/c1-5-7-9(14)11(12(15)16-6-2)10-8-17-13(3,4)18-10/h9-11,14H,5-8H2,1-4H3/t9-,10-,11?/m1/s1
InChIKeyYLFULHDHNXTUHL-DIOIDXFWSA-N
MW260.33 g/mol
LogP1.48
Rot. Bonds6

About ethyl (3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhexanoate

ethyl (3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhexanoate (PubChem CID 67265967) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl (3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhexanoate.

Molecular Properties

Compound Nameethyl (3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhexanoate
PubChem CID67265967
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Nameethyl (3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhexanoate
SMILESCCC[C@@H](O)C(C(=O)OCC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H24O5/c1-5-7-9(14)11(12(15)16-6-2)10-8-17-13(3,4)18-10/h9-11,14H,5-8H2,1-4H3/t9-,10-,11?/m1/s1
InChIKeyYLFULHDHNXTUHL-DIOIDXFWSA-N
XLogP1.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11041455
Virginiamycin butanolide C
CID 131000
Mkn-004D
CID 10888662
(3R,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11745340
(3R,4R,5S)-3-butyl-4-hydroxy-5-methyloxolan-2-one
CID 11805213
(3R,4R)-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(hydroxymethyl)oxolan-2-one
CID 101685673
(3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one
CID 11030843
(3R,4R,5S)-4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one
CID 15379000
Virginiaebutanolide C
CID 40565489
trans-2-(6-Methylheptanol-1-YL)3-hydroxymethyl-4butanolide
CID 134812
(3R,4R)-3-[(1R)-1-hydroxyhexyl]-4-(hydroxymethyl)oxolan-2-one
CID 92281471
(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methylpentanoic acid
CID 6398860

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhexanoate?
The IUPAC name of ethyl (3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhexanoate (CID 67265967) is ethyl (3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhexanoate.
What is the SMILES notation for ethyl (3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhexanoate?
The canonical SMILES for ethyl (3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhexanoate is CCC[C@@H](O)C(C(=O)OCC)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhexanoate?
The InChIKey is YLFULHDHNXTUHL-DIOIDXFWSA-N. The full InChI is InChI=1S/C13H24O5/c1-5-7-9(14)11(12(15)16-6-2)10-8-17-13(3,4)18-10/h9-11,14H,5-8H2,1-4H3/t9-,10-,11?/m1/s1.
What are the key properties of ethyl (3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhexanoate?
ethyl (3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhexanoate has a molecular weight of 260.33 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhexanoate is sourced from PubChem (CID 67265967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).