[(2S,3R,4R)-2,3,4,5-tetraacetyloxy-3,4-dihydro-2H-pyran-6-yl]methyl acetate

C16H20O11 — CID 70003343

IUPAC[(2S,3R,4R)-2,3,4,5-tetraacetyloxy-3,4-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OCC1=C(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)O1
InChIInChI=1S/C16H20O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h14-16H,6H2,1-5H3/t14-,15+,16+/m0/s1
InChIKeySHVYLIILYUBOKJ-ARFHVFGLSA-N
MW388.33 g/mol
LogP0.11
Rot. Bonds6

About [(2S,3R,4R)-2,3,4,5-tetraacetyloxy-3,4-dihydro-2H-pyran-6-yl]methyl acetate

[(2S,3R,4R)-2,3,4,5-tetraacetyloxy-3,4-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 70003343) has the molecular formula C16H20O11 and a molecular weight of 388.33 g/mol. Its IUPAC name is [(2S,3R,4R)-2,3,4,5-tetraacetyloxy-3,4-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R)-2,3,4,5-tetraacetyloxy-3,4-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID70003343
Molecular FormulaC16H20O11
Molecular Weight388.33 g/mol
Exact Mass388.10
IUPAC Name[(2S,3R,4R)-2,3,4,5-tetraacetyloxy-3,4-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OCC1=C(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)O1
InChIInChI=1S/C16H20O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h14-16H,6H2,1-5H3/t14-,15+,16+/m0/s1
InChIKeySHVYLIILYUBOKJ-ARFHVFGLSA-N
XLogP0.11
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.33
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-acetyloxy-4-methyl-2,3-dihydrofuran-5-yl]methyl acetate
CID 175628636
[(2R,3R,4R)-3,4,5-triacetyloxy-2-[3-[[4-(3-hydroxypropoxy)phenyl]methyl]-4-methylindol-1-yl]-3,4-dihydro-2H-pyran-6-yl]methyl acetate
CID 163853710
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxan-2-yl]methyl acetate
CID 11290867
[(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate
CID 46915876
(5-methyl-1,3-dioxol-4-yl)methyl acetate
CID 163804713
[(2S,3R,3aR,6S,6aS)-2,6-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 124576741
(2-acetyloxy-4-fluoro-5-oxooxolan-3-yl) acetate
CID 123880527
[(1S,5R,6S)-4,5,6-triacetyloxy-3-phenylsulfanylcyclohex-3-en-1-yl]methyl acetate
CID 100942467
[(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate
CID 6427397
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
ethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 56652453

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-2,3,4,5-tetraacetyloxy-3,4-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R)-2,3,4,5-tetraacetyloxy-3,4-dihydro-2H-pyran-6-yl]methyl acetate (CID 70003343) is [(2S,3R,4R)-2,3,4,5-tetraacetyloxy-3,4-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R)-2,3,4,5-tetraacetyloxy-3,4-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R)-2,3,4,5-tetraacetyloxy-3,4-dihydro-2H-pyran-6-yl]methyl acetate is CC(=O)OCC1=C(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)O1.
What is the InChIKey of [(2S,3R,4R)-2,3,4,5-tetraacetyloxy-3,4-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is SHVYLIILYUBOKJ-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H20O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h14-16H,6H2,1-5H3/t14-,15+,16+/m0/s1.
What are the key properties of [(2S,3R,4R)-2,3,4,5-tetraacetyloxy-3,4-dihydro-2H-pyran-6-yl]methyl acetate?
[(2S,3R,4R)-2,3,4,5-tetraacetyloxy-3,4-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 388.33 g/mol, XLogP of 0.11, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-2,3,4,5-tetraacetyloxy-3,4-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 70003343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).