[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C11H16O5 — CID 11264656

IUPAC[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C11H16O5/c1-7-4-5-10(16-9(3)13)11(15-7)6-14-8(2)12/h4-5,7,10-11H,6H2,1-3H3/t7-,10-,11+/m0/s1
InChIKeyBNJLSSYJNNATDD-BKDNQFJXSA-N
MW228.24 g/mol
LogP0.82
Rot. Bonds3

About [(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 11264656) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID11264656
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C11H16O5/c1-7-4-5-10(16-9(3)13)11(15-7)6-14-8(2)12/h4-5,7,10-11H,6H2,1-3H3/t7-,10-,11+/m0/s1
InChIKeyBNJLSSYJNNATDD-BKDNQFJXSA-N
XLogP0.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(3S)-3-acetyloxy-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70846153
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
[(2R,3S,6R)-3-acetyloxy-6-cyano-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10955640
[3-acetyloxy-6-[4-[3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 123617972
[(2R,3S,6R)-3-acetyloxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101196752
[(2R,3S)-3-acetyloxy-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11460356
[(2R,3S,6S)-3-acetyloxy-6-[12-[[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]dodecoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11966603
[(2R,3S)-3-acetyloxy-6-(1,1-difluoro-2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 102001872
[(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134864349

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 11264656) is [(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](C)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is BNJLSSYJNNATDD-BKDNQFJXSA-N. The full InChI is InChI=1S/C11H16O5/c1-7-4-5-10(16-9(3)13)11(15-7)6-14-8(2)12/h4-5,7,10-11H,6H2,1-3H3/t7-,10-,11+/m0/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 228.24 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 11264656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).