[(2S,6R)-6-(2-hydroxypropan-2-yl)-3,3-dimethyloxan-2-yl]methyl acetate

C13H24O4 — CID 134830529

IUPAC[(2S,6R)-6-(2-hydroxypropan-2-yl)-3,3-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C(C)(C)O)CCC1(C)C
InChIInChI=1S/C13H24O4/c1-9(14)16-8-11-12(2,3)7-6-10(17-11)13(4,5)15/h10-11,15H,6-8H2,1-5H3/t10-,11-/m1/s1
InChIKeyWGKMJUKFMPNJLC-GHMZBOCLSA-N
MW244.33 g/mol
LogP1.89
Rot. Bonds3

About [(2S,6R)-6-(2-hydroxypropan-2-yl)-3,3-dimethyloxan-2-yl]methyl acetate

[(2S,6R)-6-(2-hydroxypropan-2-yl)-3,3-dimethyloxan-2-yl]methyl acetate (PubChem CID 134830529) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is [(2S,6R)-6-(2-hydroxypropan-2-yl)-3,3-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,6R)-6-(2-hydroxypropan-2-yl)-3,3-dimethyloxan-2-yl]methyl acetate
PubChem CID134830529
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name[(2S,6R)-6-(2-hydroxypropan-2-yl)-3,3-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C(C)(C)O)CCC1(C)C
InChIInChI=1S/C13H24O4/c1-9(14)16-8-11-12(2,3)7-6-10(17-11)13(4,5)15/h10-11,15H,6-8H2,1-5H3/t10-,11-/m1/s1
InChIKeyWGKMJUKFMPNJLC-GHMZBOCLSA-N
XLogP1.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dioxomanganese;[(2S,6R)-6-(2-hydroxypropan-2-yl)-3,3-dimethyloxan-2-yl]methyl acetate;methanol
CID 134830528
[(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate
CID 72695955
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl acetate
CID 14238819
[(2E,6Z,10S)-10-hydroxy-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6-dienyl] acetate
CID 101251988
2-oxaspiro[4.5]decan-1-ylmethyl acetate
CID 102349423
cyclopropylmethyl acetate
CID 538333
[(2S,3R)-3-acetyloxy-3-methyloxepan-2-yl]methyl acetate
CID 100952291
(6-ethyl-2,2-dimethylcyclohexyl)methyl acetate
CID 70464202
4-[[3-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]methoxy]furo[3,2-g]chromen-7-one
CID 73050517
2-[5-(2-hydroxypropan-2-yl)-2-methylthiolan-2-yl]ethyl acetate
CID 118437130
[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
CID 12624048
ethane;[(2R,3R)-3-hydroxyoxolan-2-yl]methyl acetate;propane-2,2-diol
CID 143998117

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-(2-hydroxypropan-2-yl)-3,3-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,6R)-6-(2-hydroxypropan-2-yl)-3,3-dimethyloxan-2-yl]methyl acetate (CID 134830529) is [(2S,6R)-6-(2-hydroxypropan-2-yl)-3,3-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,6R)-6-(2-hydroxypropan-2-yl)-3,3-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,6R)-6-(2-hydroxypropan-2-yl)-3,3-dimethyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](C(C)(C)O)CCC1(C)C.
What is the InChIKey of [(2S,6R)-6-(2-hydroxypropan-2-yl)-3,3-dimethyloxan-2-yl]methyl acetate?
The InChIKey is WGKMJUKFMPNJLC-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H24O4/c1-9(14)16-8-11-12(2,3)7-6-10(17-11)13(4,5)15/h10-11,15H,6-8H2,1-5H3/t10-,11-/m1/s1.
What are the key properties of [(2S,6R)-6-(2-hydroxypropan-2-yl)-3,3-dimethyloxan-2-yl]methyl acetate?
[(2S,6R)-6-(2-hydroxypropan-2-yl)-3,3-dimethyloxan-2-yl]methyl acetate has a molecular weight of 244.33 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-(2-hydroxypropan-2-yl)-3,3-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 134830529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).