[(2S,3S,4R,5R)-4,5-diacetyloxy-6-[2-(2-iodophenyl)phenyl]sulfanyl-2-methyloxan-3-yl] acetate

C24H25IO7S — CID 163207554

IUPAC[(2S,3S,4R,5R)-4,5-diacetyloxy-6-[2-(2-iodophenyl)phenyl]sulfanyl-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(Sc2ccccc2-c2ccccc2I)O[C@H]1C
InChIInChI=1S/C24H25IO7S/c1-13-21(30-14(2)26)22(31-15(3)27)23(32-16(4)28)24(29-13)33-20-12-8-6-10-18(20)17-9-5-7-11-19(17)25/h5-13,21-24H,1-4H3/t13-,21-,22+,23+,24?/m0/s1
InChIKeyAMJRDRJWFAOCBK-DGRNATHOSA-N
MW584.43 g/mol
LogP4.59
Rot. Bonds6

About [(2S,3S,4R,5R)-4,5-diacetyloxy-6-[2-(2-iodophenyl)phenyl]sulfanyl-2-methyloxan-3-yl] acetate

[(2S,3S,4R,5R)-4,5-diacetyloxy-6-[2-(2-iodophenyl)phenyl]sulfanyl-2-methyloxan-3-yl] acetate (PubChem CID 163207554) has the molecular formula C24H25IO7S and a molecular weight of 584.43 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4,5-diacetyloxy-6-[2-(2-iodophenyl)phenyl]sulfanyl-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4,5-diacetyloxy-6-[2-(2-iodophenyl)phenyl]sulfanyl-2-methyloxan-3-yl] acetate
PubChem CID163207554
Molecular FormulaC24H25IO7S
Molecular Weight584.43 g/mol
Exact Mass584.04
IUPAC Name[(2S,3S,4R,5R)-4,5-diacetyloxy-6-[2-(2-iodophenyl)phenyl]sulfanyl-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(Sc2ccccc2-c2ccccc2I)O[C@H]1C
InChIInChI=1S/C24H25IO7S/c1-13-21(30-14(2)26)22(31-15(3)27)23(32-16(4)28)24(29-13)33-20-12-8-6-10-18(20)17-9-5-7-11-19(17)25/h5-13,21-24H,1-4H3/t13-,21-,22+,23+,24?/m0/s1
InChIKeyAMJRDRJWFAOCBK-DGRNATHOSA-N
XLogP4.59
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.43
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-4,5-diacetyloxy-6-[2-(2-iodophenyl)phenyl]sulfanyl-2-methyloxan-3-yl] acetate with MolForge

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Related Compounds

[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 71122940
(4,5-diacetyloxy-2-methyl-6-pyridin-2-ylsulfanyloxan-3-yl) acetate
CID 4596255
[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate
CID 163339393
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
CID 102177734
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
CID 102177737
[(3R,6R)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 134841126
[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 91104690
[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71486314
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 10979133
[(3S,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 129095023
[(3S,4S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71121686

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4,5-diacetyloxy-6-[2-(2-iodophenyl)phenyl]sulfanyl-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R)-4,5-diacetyloxy-6-[2-(2-iodophenyl)phenyl]sulfanyl-2-methyloxan-3-yl] acetate (CID 163207554) is [(2S,3S,4R,5R)-4,5-diacetyloxy-6-[2-(2-iodophenyl)phenyl]sulfanyl-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-4,5-diacetyloxy-6-[2-(2-iodophenyl)phenyl]sulfanyl-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R)-4,5-diacetyloxy-6-[2-(2-iodophenyl)phenyl]sulfanyl-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(Sc2ccccc2-c2ccccc2I)O[C@H]1C.
What is the InChIKey of [(2S,3S,4R,5R)-4,5-diacetyloxy-6-[2-(2-iodophenyl)phenyl]sulfanyl-2-methyloxan-3-yl] acetate?
The InChIKey is AMJRDRJWFAOCBK-DGRNATHOSA-N. The full InChI is InChI=1S/C24H25IO7S/c1-13-21(30-14(2)26)22(31-15(3)27)23(32-16(4)28)24(29-13)33-20-12-8-6-10-18(20)17-9-5-7-11-19(17)25/h5-13,21-24H,1-4H3/t13-,21-,22+,23+,24?/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-4,5-diacetyloxy-6-[2-(2-iodophenyl)phenyl]sulfanyl-2-methyloxan-3-yl] acetate?
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-[2-(2-iodophenyl)phenyl]sulfanyl-2-methyloxan-3-yl] acetate has a molecular weight of 584.43 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4,5-diacetyloxy-6-[2-(2-iodophenyl)phenyl]sulfanyl-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 163207554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).