[(2R,3S,4R,5R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

C27H23Cl4NO9S — CID 134878524

IUPAC[(2R,3S,4R,5R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Sc2ccc(C)cc2)[C@H](N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H23Cl4NO9S/c1-10-5-7-14(8-6-10)42-27-22(32-25(36)16-17(26(32)37)19(29)21(31)20(30)18(16)28)24(40-13(4)35)23(39-12(3)34)15(41-27)9-38-11(2)33/h5-8,15,22-24,27H,9H2,1-4H3/t15-,22-,23-,24-,27?/m1/s1
InChIKeyGTLYYOYPGYGJJU-PUWDAECZSA-N
MW679.36 g/mol
LogP5.52
Rot. Bonds7

About [(2R,3S,4R,5R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (PubChem CID 134878524) has the molecular formula C27H23Cl4NO9S and a molecular weight of 679.36 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
PubChem CID134878524
Molecular FormulaC27H23Cl4NO9S
Molecular Weight679.36 g/mol
Exact Mass676.98
IUPAC Name[(2R,3S,4R,5R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Sc2ccc(C)cc2)[C@H](N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H23Cl4NO9S/c1-10-5-7-14(8-6-10)42-27-22(32-25(36)16-17(26(32)37)19(29)21(31)20(30)18(16)28)24(40-13(4)35)23(39-12(3)34)15(41-27)9-38-11(2)33/h5-8,15,22-24,27H,9H2,1-4H3/t15-,22-,23-,24-,27?/m1/s1
InChIKeyGTLYYOYPGYGJJU-PUWDAECZSA-N
XLogP5.52
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.36
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (CID 134878524) is [(2R,3S,4R,5R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Sc2ccc(C)cc2)[C@H](N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The InChIKey is GTLYYOYPGYGJJU-PUWDAECZSA-N. The full InChI is InChI=1S/C27H23Cl4NO9S/c1-10-5-7-14(8-6-10)42-27-22(32-25(36)16-17(26(32)37)19(29)21(31)20(30)18(16)28)24(40-13(4)35)23(39-12(3)34)15(41-27)9-38-11(2)33/h5-8,15,22-24,27H,9H2,1-4H3/t15-,22-,23-,24-,27?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate has a molecular weight of 679.36 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 134878524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).