[(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate

C10H18O4 — CID 11769646

IUPAC[(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate
SMILES[2H]C([2H])([2H])C(=O)O[C@H](C)CC[C@H](C)OC(C)=O
InChIInChI=1S/C10H18O4/c1-7(13-9(3)11)5-6-8(2)14-10(4)12/h7-8H,5-6H2,1-4H3/t7-,8+/i3D3/m1/s1
InChIKeyUNAGYNUYXVBAEI-XEHXZOOJSA-N
MW205.27 g/mol
LogP1.67
Rot. Bonds6

About [(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate

[(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate (PubChem CID 11769646) has the molecular formula C10H18O4 and a molecular weight of 205.27 g/mol. Its IUPAC name is [(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate.

Molecular Properties

Compound Name[(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate
PubChem CID11769646
Molecular FormulaC10H18O4
Molecular Weight205.27 g/mol
Exact Mass205.14
IUPAC Name[(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate
SMILES[2H]C([2H])([2H])C(=O)O[C@H](C)CC[C@H](C)OC(C)=O
InChIInChI=1S/C10H18O4/c1-7(13-9(3)11)5-6-8(2)14-10(4)12/h7-8H,5-6H2,1-4H3/t7-,8+/i3D3/m1/s1
InChIKeyUNAGYNUYXVBAEI-XEHXZOOJSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
azane;pentan-2-yl acetate
CID 174372937
5-hydroxyheptan-2-yl acetate
CID 22892695
4-acetyloxypentanoic acid
CID 14737198
6-hydroxyhexan-2-yl acetate
CID 15812148
hexan-2-yl acetate;methane
CID 159910641
[(2R)-6-bromohexan-2-yl] acetate
CID 12619445
(5R)-5-acetyloxyhexanoic acid
CID 87649956
pentacosan-2-yl acetate
CID 173416941
2-acetyloxypropyl(203Hg)mercury-203
CID 23724955
[(2S)-1-bromopropan-2-yl] acetate
CID 13129281
5-trihydroxysilylpentan-2-yl acetate
CID 90797840

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate?
The IUPAC name of [(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate (CID 11769646) is [(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate.
What is the SMILES notation for [(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate?
The canonical SMILES for [(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate is [2H]C([2H])([2H])C(=O)O[C@H](C)CC[C@H](C)OC(C)=O.
What is the InChIKey of [(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate?
The InChIKey is UNAGYNUYXVBAEI-XEHXZOOJSA-N. The full InChI is InChI=1S/C10H18O4/c1-7(13-9(3)11)5-6-8(2)14-10(4)12/h7-8H,5-6H2,1-4H3/t7-,8+/i3D3/m1/s1.
What are the key properties of [(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate?
[(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate has a molecular weight of 205.27 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate is sourced from PubChem (CID 11769646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).