(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate

C18H22O8S — CID 73077808

IUPAC(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(Sc2ccccc2)C(O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H22O8S/c1-10(19)23-9-14-16(24-11(2)20)17(25-12(3)21)15(22)18(26-14)27-13-7-5-4-6-8-13/h4-8,14-18,22H,9H2,1-3H3
InChIKeyBNPZYPSLAPEUCK-UHFFFAOYSA-N
MW398.43 g/mol
LogP1.29
Rot. Bonds6

About (3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate

(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate (PubChem CID 73077808) has the molecular formula C18H22O8S and a molecular weight of 398.43 g/mol. Its IUPAC name is (3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
PubChem CID73077808
Molecular FormulaC18H22O8S
Molecular Weight398.43 g/mol
Exact Mass398.10
IUPAC Name(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(Sc2ccccc2)C(O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H22O8S/c1-10(19)23-9-14-16(24-11(2)20)17(25-12(3)21)15(22)18(26-14)27-13-7-5-4-6-8-13/h4-8,14-18,22H,9H2,1-3H3
InChIKeyBNPZYPSLAPEUCK-UHFFFAOYSA-N
XLogP1.29
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 99694840
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737
[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135018146
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 18393358
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 163587991
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate
CID 40746907
[(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1R)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate
CID 124865374
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-aminophenyl)sulfanyloxan-2-yl]methyl acetate
CID 13219105

Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate?
The IUPAC name of (3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate (CID 73077808) is (3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate?
The canonical SMILES for (3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate is CC(=O)OCC1OC(Sc2ccccc2)C(O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate?
The InChIKey is BNPZYPSLAPEUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O8S/c1-10(19)23-9-14-16(24-11(2)20)17(25-12(3)21)15(22)18(26-14)27-13-7-5-4-6-8-13/h4-8,14-18,22H,9H2,1-3H3.
What are the key properties of (3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate?
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate has a molecular weight of 398.43 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate is sourced from PubChem (CID 73077808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).