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

C16H24O5S — CID 10991085

IUPAC[(2R,3S,6R)-3-acetyloxy-6-cyclohexylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](SC2CCCCC2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C16H24O5S/c1-11(17)19-10-15-14(20-12(2)18)8-9-16(21-15)22-13-6-4-3-5-7-13/h8-9,13-16H,3-7,10H2,1-2H3/t14-,15+,16+/m0/s1
InChIKeyQGNORDCGMARKOC-ARFHVFGLSA-N
MW328.43 g/mol
LogP2.83
Rot. Bonds5

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

[(2R,3S,6R)-3-acetyloxy-6-cyclohexylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 10991085) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is [(2R,3S,6R)-3-acetyloxy-6-cyclohexylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-3-acetyloxy-6-cyclohexylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID10991085
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Name[(2R,3S,6R)-3-acetyloxy-6-cyclohexylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](SC2CCCCC2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C16H24O5S/c1-11(17)19-10-15-14(20-12(2)18)8-9-16(21-15)22-13-6-4-3-5-7-13/h8-9,13-16H,3-7,10H2,1-2H3/t14-,15+,16+/m0/s1
InChIKeyQGNORDCGMARKOC-ARFHVFGLSA-N
XLogP2.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.83
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,6S)-3-acetyloxy-6-cyclohexyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11823099
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11264656
[(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,3S,6R)-3-acetyloxy-6-(4-chlorophenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10926397
[(2R,3S)-3-acetyloxy-6-(2-chlorophenyl)sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 122220039
[(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,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
[(2R,3S)-3-acetyloxy-6-(1,1-difluoro-2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 102001872

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-cyclohexylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-cyclohexylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 10991085) is [(2R,3S,6R)-3-acetyloxy-6-cyclohexylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-3-acetyloxy-6-cyclohexylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-3-acetyloxy-6-cyclohexylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](SC2CCCCC2)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6R)-3-acetyloxy-6-cyclohexylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is QGNORDCGMARKOC-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H24O5S/c1-11(17)19-10-15-14(20-12(2)18)8-9-16(21-15)22-13-6-4-3-5-7-13/h8-9,13-16H,3-7,10H2,1-2H3/t14-,15+,16+/m0/s1.
What are the key properties of [(2R,3S,6R)-3-acetyloxy-6-cyclohexylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6R)-3-acetyloxy-6-cyclohexylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 328.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-acetyloxy-6-cyclohexylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 10991085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).