[(2R)-2-[(3S,4S)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]propyl] acetate;[(2R)-2-[(3S,4S)-5,6-diacetyloxy-3,4-dimethyloxan-2-yl]propyl] acetate

C36H54O12S — CID 160628006

IUPAC[(2R)-2-[(3S,4S)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]propyl] acetate;[(2R)-2-[(3S,4S)-5,6-diacetyloxy-3,4-dimethyloxan-2-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)C1OC(OC(C)=O)C(OC(C)=O)[C@@H](C)[C@@H]1C.CC(=O)OC[C@@H](C)C1OC(Sc2ccccc2)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C20H28O5S.C16H26O7/c1-12(11-23-15(4)21)18-13(2)14(3)19(24-16(5)22)20(25-18)26-17-9-7-6-8-10-17;1-8(7-20-11(4)17)14-9(2)10(3)15(21-12(5)18)16(23-14)22-13(6)19/h6-10,12-14,18-20H,11H2,1-5H3;8-10,14-16H,7H2,1-6H3/t12-,13+,14+,18?,19?,20?;8-,9+,10+,14?,15?,16?/m11/s1
InChIKeyRHODFNXWSOLFJN-SFYRZENESA-N
MW710.88 g/mol
LogP5.58
Rot. Bonds11

About [(2R)-2-[(3S,4S)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]propyl] acetate;[(2R)-2-[(3S,4S)-5,6-diacetyloxy-3,4-dimethyloxan-2-yl]propyl] acetate

[(2R)-2-[(3S,4S)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]propyl] acetate;[(2R)-2-[(3S,4S)-5,6-diacetyloxy-3,4-dimethyloxan-2-yl]propyl] acetate (PubChem CID 160628006) has the molecular formula C36H54O12S and a molecular weight of 710.88 g/mol. Its IUPAC name is [(2R)-2-[(3S,4S)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]propyl] acetate;[(2R)-2-[(3S,4S)-5,6-diacetyloxy-3,4-dimethyloxan-2-yl]propyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(3S,4S)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]propyl] acetate;[(2R)-2-[(3S,4S)-5,6-diacetyloxy-3,4-dimethyloxan-2-yl]propyl] acetate
PubChem CID160628006
Molecular FormulaC36H54O12S
Molecular Weight710.88 g/mol
Exact Mass710.33
IUPAC Name[(2R)-2-[(3S,4S)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]propyl] acetate;[(2R)-2-[(3S,4S)-5,6-diacetyloxy-3,4-dimethyloxan-2-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)C1OC(OC(C)=O)C(OC(C)=O)[C@@H](C)[C@@H]1C.CC(=O)OC[C@@H](C)C1OC(Sc2ccccc2)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C20H28O5S.C16H26O7/c1-12(11-23-15(4)21)18-13(2)14(3)19(24-16(5)22)20(25-18)26-17-9-7-6-8-10-17;1-8(7-20-11(4)17)14-9(2)10(3)15(21-12(5)18)16(23-14)22-13(6)19/h6-10,12-14,18-20H,11H2,1-5H3;8-10,14-16H,7H2,1-6H3/t12-,13+,14+,18?,19?,20?;8-,9+,10+,14?,15?,16?/m11/s1
InChIKeyRHODFNXWSOLFJN-SFYRZENESA-N
XLogP5.58
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.88
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(3S,4S)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]propyl] acetate;[(2R)-2-[(3S,4S)-5,6-diacetyloxy-3,4-dimethyloxan-2-yl]propyl] acetate with MolForge

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Related Compounds

[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135034424
[3,4,5-Triacetoxy-6-[4,5-diacetoxy-2-(acetoxymethyl)-6-(o-tolylsulfanyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methyl acetate
CID 375924
4-fluorophenyl 2,3,6-tri-O-acetyl-4-O-(2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl)-1-thio-beta-D-glucopyranoside
CID 13384943
3-trifluoromethylphenyl 2,3,6-tri-O-acetyl-4-O-(2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl)-1-thio-beta-D-glucopyranoside
CID 54395317
[2-[6-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-5,6-dimethyloxan-3-yl] 2,2-dimethylpropanoate
CID 59065463
[2-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-formyl-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
CID 59065480
Phenyl 2,3,6-tri-o-acetyl-4-o-(2,3,4,6-tetra-o-acetylhexopyranosyl)-1-thiohexopyranoside
CID 219895
Phenyl-(2,3-di-O-acetyl-beta-D-galactopyranosyl)-1,4-(2,3,6-tri-O-acetyl-1-thio-beta-D-glucopyranoside)
CID 45100520
1,2,4,6-Tetra-O-acetyl-3-O-[(benzylthio)carbonyl]-beta-d-galaktopyranose
CID 129629572
1,2,3,4-Tetra-O-acetyl-6-O-[(benzylthio)carbonyl]-alpha-d-galaktopyranose
CID 129629711
(4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane
CID 134936782
[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135018036

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3S,4S)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]propyl] acetate;[(2R)-2-[(3S,4S)-5,6-diacetyloxy-3,4-dimethyloxan-2-yl]propyl] acetate?
The IUPAC name of [(2R)-2-[(3S,4S)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]propyl] acetate;[(2R)-2-[(3S,4S)-5,6-diacetyloxy-3,4-dimethyloxan-2-yl]propyl] acetate (CID 160628006) is [(2R)-2-[(3S,4S)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]propyl] acetate;[(2R)-2-[(3S,4S)-5,6-diacetyloxy-3,4-dimethyloxan-2-yl]propyl] acetate.
What is the SMILES notation for [(2R)-2-[(3S,4S)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]propyl] acetate;[(2R)-2-[(3S,4S)-5,6-diacetyloxy-3,4-dimethyloxan-2-yl]propyl] acetate?
The canonical SMILES for [(2R)-2-[(3S,4S)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]propyl] acetate;[(2R)-2-[(3S,4S)-5,6-diacetyloxy-3,4-dimethyloxan-2-yl]propyl] acetate is CC(=O)OC[C@@H](C)C1OC(OC(C)=O)C(OC(C)=O)[C@@H](C)[C@@H]1C.CC(=O)OC[C@@H](C)C1OC(Sc2ccccc2)C(OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2R)-2-[(3S,4S)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]propyl] acetate;[(2R)-2-[(3S,4S)-5,6-diacetyloxy-3,4-dimethyloxan-2-yl]propyl] acetate?
The InChIKey is RHODFNXWSOLFJN-SFYRZENESA-N. The full InChI is InChI=1S/C20H28O5S.C16H26O7/c1-12(11-23-15(4)21)18-13(2)14(3)19(24-16(5)22)20(25-18)26-17-9-7-6-8-10-17;1-8(7-20-11(4)17)14-9(2)10(3)15(21-12(5)18)16(23-14)22-13(6)19/h6-10,12-14,18-20H,11H2,1-5H3;8-10,14-16H,7H2,1-6H3/t12-,13+,14+,18?,19?,20?;8-,9+,10+,14?,15?,16?/m11/s1.
What are the key properties of [(2R)-2-[(3S,4S)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]propyl] acetate;[(2R)-2-[(3S,4S)-5,6-diacetyloxy-3,4-dimethyloxan-2-yl]propyl] acetate?
[(2R)-2-[(3S,4S)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]propyl] acetate;[(2R)-2-[(3S,4S)-5,6-diacetyloxy-3,4-dimethyloxan-2-yl]propyl] acetate has a molecular weight of 710.88 g/mol, XLogP of 5.58, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3S,4S)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]propyl] acetate;[(2R)-2-[(3S,4S)-5,6-diacetyloxy-3,4-dimethyloxan-2-yl]propyl] acetate is sourced from PubChem (CID 160628006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).