[3,5-diacetyloxy-4-(2-oxopropyl)-6-sulfanyloxan-2-yl]methyl acetate

C15H22O8S — CID 142484185

IUPAC[3,5-diacetyloxy-4-(2-oxopropyl)-6-sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)CC1C(OC(C)=O)C(S)OC(COC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H22O8S/c1-7(16)5-11-13(21-9(3)18)12(6-20-8(2)17)23-15(24)14(11)22-10(4)19/h11-15,24H,5-6H2,1-4H3
InChIKeyZQMPUNHFOMEVCE-UHFFFAOYSA-N
MW362.40 g/mol
LogP0.66
Rot. Bonds6

About [3,5-diacetyloxy-4-(2-oxopropyl)-6-sulfanyloxan-2-yl]methyl acetate

[3,5-diacetyloxy-4-(2-oxopropyl)-6-sulfanyloxan-2-yl]methyl acetate (PubChem CID 142484185) has the molecular formula C15H22O8S and a molecular weight of 362.40 g/mol. Its IUPAC name is [3,5-diacetyloxy-4-(2-oxopropyl)-6-sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,5-diacetyloxy-4-(2-oxopropyl)-6-sulfanyloxan-2-yl]methyl acetate
PubChem CID142484185
Molecular FormulaC15H22O8S
Molecular Weight362.40 g/mol
Exact Mass362.10
IUPAC Name[3,5-diacetyloxy-4-(2-oxopropyl)-6-sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)CC1C(OC(C)=O)C(S)OC(COC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H22O8S/c1-7(16)5-11-13(21-9(3)18)12(6-20-8(2)17)23-15(24)14(11)22-10(4)19/h11-15,24H,5-6H2,1-4H3
InChIKeyZQMPUNHFOMEVCE-UHFFFAOYSA-N
XLogP0.66
TPSA105.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
CID 91464161
[(3R,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 155816250
[(2S,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 12047165
[(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 90842487
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 11068499
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 11100577
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 87541105
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 124584757
[(2R,3R,4R,5R)-3,4,6-triacetyloxy-5-(2-oxopropyl)oxan-2-yl]methyl acetate
CID 101274323
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411

Frequently Asked Questions

What is the IUPAC name of [3,5-diacetyloxy-4-(2-oxopropyl)-6-sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [3,5-diacetyloxy-4-(2-oxopropyl)-6-sulfanyloxan-2-yl]methyl acetate (CID 142484185) is [3,5-diacetyloxy-4-(2-oxopropyl)-6-sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [3,5-diacetyloxy-4-(2-oxopropyl)-6-sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [3,5-diacetyloxy-4-(2-oxopropyl)-6-sulfanyloxan-2-yl]methyl acetate is CC(=O)CC1C(OC(C)=O)C(S)OC(COC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,5-diacetyloxy-4-(2-oxopropyl)-6-sulfanyloxan-2-yl]methyl acetate?
The InChIKey is ZQMPUNHFOMEVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O8S/c1-7(16)5-11-13(21-9(3)18)12(6-20-8(2)17)23-15(24)14(11)22-10(4)19/h11-15,24H,5-6H2,1-4H3.
What are the key properties of [3,5-diacetyloxy-4-(2-oxopropyl)-6-sulfanyloxan-2-yl]methyl acetate?
[3,5-diacetyloxy-4-(2-oxopropyl)-6-sulfanyloxan-2-yl]methyl acetate has a molecular weight of 362.40 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-diacetyloxy-4-(2-oxopropyl)-6-sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 142484185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).