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

C16H17ClO5S — CID 122220039

IUPAC[(2R,3S)-3-acetyloxy-6-(2-chlorophenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Sc2ccccc2Cl)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C16H17ClO5S/c1-10(18)20-9-14-13(21-11(2)19)7-8-16(22-14)23-15-6-4-3-5-12(15)17/h3-8,13-14,16H,9H2,1-2H3/t13-,14+,16?/m0/s1
InChIKeyQCQHFHCGHZSPCF-NNKZFNQJSA-N
MW356.83 g/mol
LogP3.21
Rot. Bonds5

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

[(2R,3S)-3-acetyloxy-6-(2-chlorophenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 122220039) has the molecular formula C16H17ClO5S and a molecular weight of 356.83 g/mol. Its IUPAC name is [(2R,3S)-3-acetyloxy-6-(2-chlorophenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S)-3-acetyloxy-6-(2-chlorophenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID122220039
Molecular FormulaC16H17ClO5S
Molecular Weight356.83 g/mol
Exact Mass356.05
IUPAC Name[(2R,3S)-3-acetyloxy-6-(2-chlorophenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Sc2ccccc2Cl)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C16H17ClO5S/c1-10(18)20-9-14-13(21-11(2)19)7-8-16(22-14)23-15-6-4-3-5-12(15)17/h3-8,13-14,16H,9H2,1-2H3/t13-,14+,16?/m0/s1
InChIKeyQCQHFHCGHZSPCF-NNKZFNQJSA-N
XLogP3.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,6R)-3-acetyloxy-6-(4-chlorophenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10926397
[(2R,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
(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
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[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-cyclohexylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10991085
[(3S)-3-acetyloxy-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70846153
[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11264656
[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135030712
[(3S,6S)-3-acetyloxy-6-[(1S)-1-phenylprop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6612652
[(2R,3S,6S)-3-acetyloxy-6-[2-(3-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 73441036

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-acetyloxy-6-(2-chlorophenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S)-3-acetyloxy-6-(2-chlorophenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 122220039) is [(2R,3S)-3-acetyloxy-6-(2-chlorophenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S)-3-acetyloxy-6-(2-chlorophenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S)-3-acetyloxy-6-(2-chlorophenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Sc2ccccc2Cl)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S)-3-acetyloxy-6-(2-chlorophenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is QCQHFHCGHZSPCF-NNKZFNQJSA-N. The full InChI is InChI=1S/C16H17ClO5S/c1-10(18)20-9-14-13(21-11(2)19)7-8-16(22-14)23-15-6-4-3-5-12(15)17/h3-8,13-14,16H,9H2,1-2H3/t13-,14+,16?/m0/s1.
What are the key properties of [(2R,3S)-3-acetyloxy-6-(2-chlorophenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S)-3-acetyloxy-6-(2-chlorophenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 356.83 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-acetyloxy-6-(2-chlorophenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 122220039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).