[(2R,3S,4S)-5-acetyloxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-4-yl] acetate

C13H20O5 — CID 160780876

IUPAC[(2R,3S,4S)-5-acetyloxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)OC1=CO[C@H](C(C)C)[C@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O5/c1-7(2)12-8(3)13(18-10(5)15)11(6-16-12)17-9(4)14/h6-8,12-13H,1-5H3/t8-,12+,13-/m0/s1
InChIKeyQLEPFMMLEJLNQJ-CKLFPEKLSA-N
MW256.30 g/mol
LogP2.01
Rot. Bonds3

About [(2R,3S,4S)-5-acetyloxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-4-yl] acetate

[(2R,3S,4S)-5-acetyloxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-4-yl] acetate (PubChem CID 160780876) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(2R,3S,4S)-5-acetyloxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-5-acetyloxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-4-yl] acetate
PubChem CID160780876
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(2R,3S,4S)-5-acetyloxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)OC1=CO[C@H](C(C)C)[C@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O5/c1-7(2)12-8(3)13(18-10(5)15)11(6-16-12)17-9(4)14/h6-8,12-13H,1-5H3/t8-,12+,13-/m0/s1
InChIKeyQLEPFMMLEJLNQJ-CKLFPEKLSA-N
XLogP2.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R,3S,4S)-5-acetyloxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-4-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4S)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 134974788
[(2S,3S,4R)-5-acetyloxy-2-methyl-4-phenylmethoxy-3,4-dihydro-2H-pyran-3-yl] acetate
CID 10892553
(2-oxo-4-propan-2-ylazetidin-3-yl) acetate
CID 22382233
[(2R,3R,4S,5S)-4-acetyloxy-2,5-di(propan-2-yl)oxolan-3-yl] acetate
CID 164775782
[(2R,3R)-2-methyl-4-oxo-2,3-dihydropyran-3-yl] acetate
CID 131843119
(3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate
CID 138976903
1-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one
CID 11333696
(3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate
CID 146163214
(2-bromo-5-oxo-2H-furan-3-yl) acetate
CID 14526742
[(2R,3S,5R,6R)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate
CID 15332281
(3-methyl-2H-pyran-2-yl) acetate
CID 175253365
[(3S,4R)-5-[(2S)-but-3-yn-2-yl]-2-methoxy-4-methyloxolan-3-yl] acetate
CID 88673318

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-5-acetyloxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-4-yl] acetate?
The IUPAC name of [(2R,3S,4S)-5-acetyloxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-4-yl] acetate (CID 160780876) is [(2R,3S,4S)-5-acetyloxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4S)-5-acetyloxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-4-yl] acetate?
The canonical SMILES for [(2R,3S,4S)-5-acetyloxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-4-yl] acetate is CC(=O)OC1=CO[C@H](C(C)C)[C@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S)-5-acetyloxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-4-yl] acetate?
The InChIKey is QLEPFMMLEJLNQJ-CKLFPEKLSA-N. The full InChI is InChI=1S/C13H20O5/c1-7(2)12-8(3)13(18-10(5)15)11(6-16-12)17-9(4)14/h6-8,12-13H,1-5H3/t8-,12+,13-/m0/s1.
What are the key properties of [(2R,3S,4S)-5-acetyloxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-4-yl] acetate?
[(2R,3S,4S)-5-acetyloxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-4-yl] acetate has a molecular weight of 256.30 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-5-acetyloxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-4-yl] acetate is sourced from PubChem (CID 160780876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).