[(2S,3S,4R,5R)-3,4,5-triacetyloxy-2-phenylsulfanyloxan-2-yl]methyl acetate

C20H24O9S — CID 23247648

IUPAC[(2S,3S,4R,5R)-3,4,5-triacetyloxy-2-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(Sc2ccccc2)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24O9S/c1-12(21)25-11-20(30-16-8-6-5-7-9-16)19(29-15(4)24)18(28-14(3)23)17(10-26-20)27-13(2)22/h5-9,17-19H,10-11H2,1-4H3/t17-,18-,19+,20+/m1/s1
InChIKeyXZTRBTYIRQBKKO-ZRNYENFQSA-N
MW440.47 g/mol
LogP1.86
Rot. Bonds7

About [(2S,3S,4R,5R)-3,4,5-triacetyloxy-2-phenylsulfanyloxan-2-yl]methyl acetate

[(2S,3S,4R,5R)-3,4,5-triacetyloxy-2-phenylsulfanyloxan-2-yl]methyl acetate (PubChem CID 23247648) has the molecular formula C20H24O9S and a molecular weight of 440.47 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,4,5-triacetyloxy-2-phenylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3,4,5-triacetyloxy-2-phenylsulfanyloxan-2-yl]methyl acetate
PubChem CID23247648
Molecular FormulaC20H24O9S
Molecular Weight440.47 g/mol
Exact Mass440.11
IUPAC Name[(2S,3S,4R,5R)-3,4,5-triacetyloxy-2-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(Sc2ccccc2)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24O9S/c1-12(21)25-11-20(30-16-8-6-5-7-9-16)19(29-15(4)24)18(28-14(3)23)17(10-26-20)27-13(2)22/h5-9,17-19H,10-11H2,1-4H3/t17-,18-,19+,20+/m1/s1
InChIKeyXZTRBTYIRQBKKO-ZRNYENFQSA-N
XLogP1.86
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate
CID 91082110
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-6-(trityloxymethyl)oxan-3-yl] acetate
CID 171126987
[(2S,3S,4R,5R)-3,5-dihydroxy-2-(hydroxymethyl)-2-phenylsulfanyloxan-4-yl] benzoate
CID 23247651
[(2R,3S,4S)-3,4-diacetyloxy-2-(fluoromethyl)oxolan-2-yl]methyl acetate
CID 134366275
[(2R,3S,4S)-4-acetyloxy-2-[(1S)-1-methylsulfonyloxyethyl]-3-phenylmethoxyoxolan-2-yl]methyl acetate
CID 146028794
[(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate
CID 59509731
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 66906843
[(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate
CID 91284677
methyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate
CID 101180163
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylsulfanylmethyl)oxan-2-yl]methyl acetate
CID 122377810
[(1R,2S,4R,5R,6R,7S,8S,9S)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 163002344

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3,4,5-triacetyloxy-2-phenylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5R)-3,4,5-triacetyloxy-2-phenylsulfanyloxan-2-yl]methyl acetate (CID 23247648) is [(2S,3S,4R,5R)-3,4,5-triacetyloxy-2-phenylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-3,4,5-triacetyloxy-2-phenylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5R)-3,4,5-triacetyloxy-2-phenylsulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@@]1(Sc2ccccc2)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R)-3,4,5-triacetyloxy-2-phenylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is XZTRBTYIRQBKKO-ZRNYENFQSA-N. The full InChI is InChI=1S/C20H24O9S/c1-12(21)25-11-20(30-16-8-6-5-7-9-16)19(29-15(4)24)18(28-14(3)23)17(10-26-20)27-13(2)22/h5-9,17-19H,10-11H2,1-4H3/t17-,18-,19+,20+/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-3,4,5-triacetyloxy-2-phenylsulfanyloxan-2-yl]methyl acetate?
[(2S,3S,4R,5R)-3,4,5-triacetyloxy-2-phenylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 440.47 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3,4,5-triacetyloxy-2-phenylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 23247648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).