[(2S,3S,4R,5S,6R)-5-[(2-chlorophenyl)methoxy]-4-hydroxy-6-(4-methylphenyl)sulfanyl-3-(4-nitrobenzoyl)oxyoxan-2-yl]methyl 4-nitrobenzoate

C34H29ClN2O11S — CID 101108307

IUPAC[(2S,3S,4R,5S,6R)-5-[(2-chlorophenyl)methoxy]-4-hydroxy-6-(4-methylphenyl)sulfanyl-3-(4-nitrobenzoyl)oxyoxan-2-yl]methyl 4-nitrobenzoate
SMILESCc1ccc(S[C@H]2O[C@@H](COC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](O)[C@@H]2OCc2ccccc2Cl)cc1
InChIInChI=1S/C34H29ClN2O11S/c1-20-6-16-26(17-7-20)49-34-31(45-18-23-4-2-3-5-27(23)35)29(38)30(48-33(40)22-10-14-25(15-11-22)37(43)44)28(47-34)19-46-32(39)21-8-12-24(13-9-21)36(41)42/h2-17,28-31,34,38H,18-19H2,1H3/t28-,29+,30+,31-,34+/m0/s1
InChIKeyRVTNBKWKHHTRJR-XZGCIERJSA-N
MW709.13 g/mol
LogP6.31
Rot. Bonds12

About [(2S,3S,4R,5S,6R)-5-[(2-chlorophenyl)methoxy]-4-hydroxy-6-(4-methylphenyl)sulfanyl-3-(4-nitrobenzoyl)oxyoxan-2-yl]methyl 4-nitrobenzoate

[(2S,3S,4R,5S,6R)-5-[(2-chlorophenyl)methoxy]-4-hydroxy-6-(4-methylphenyl)sulfanyl-3-(4-nitrobenzoyl)oxyoxan-2-yl]methyl 4-nitrobenzoate (PubChem CID 101108307) has the molecular formula C34H29ClN2O11S and a molecular weight of 709.13 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-5-[(2-chlorophenyl)methoxy]-4-hydroxy-6-(4-methylphenyl)sulfanyl-3-(4-nitrobenzoyl)oxyoxan-2-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-5-[(2-chlorophenyl)methoxy]-4-hydroxy-6-(4-methylphenyl)sulfanyl-3-(4-nitrobenzoyl)oxyoxan-2-yl]methyl 4-nitrobenzoate
PubChem CID101108307
Molecular FormulaC34H29ClN2O11S
Molecular Weight709.13 g/mol
Exact Mass708.12
IUPAC Name[(2S,3S,4R,5S,6R)-5-[(2-chlorophenyl)methoxy]-4-hydroxy-6-(4-methylphenyl)sulfanyl-3-(4-nitrobenzoyl)oxyoxan-2-yl]methyl 4-nitrobenzoate
SMILESCc1ccc(S[C@H]2O[C@@H](COC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](O)[C@@H]2OCc2ccccc2Cl)cc1
InChIInChI=1S/C34H29ClN2O11S/c1-20-6-16-26(17-7-20)49-34-31(45-18-23-4-2-3-5-27(23)35)29(38)30(48-33(40)22-10-14-25(15-11-22)37(43)44)28(47-34)19-46-32(39)21-8-12-24(13-9-21)36(41)42/h2-17,28-31,34,38H,18-19H2,1H3/t28-,29+,30+,31-,34+/m0/s1
InChIKeyRVTNBKWKHHTRJR-XZGCIERJSA-N
XLogP6.31
TPSA177.57 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.13
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-hydroxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl benzoate
CID 131885113
[(2S,3R,4R,5R)-4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 1273823
[(2R,3R,4S,5R,6S)-4-hydroxy-6-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11762932
[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 140546070
[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 102302505
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate
CID 14260676
[(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 118688640
[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyl-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate
CID 44605555
[(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 154474342
[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322
[(2R,3S,5S)-6-(acetyloxymethyl)-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate;[(2R,3S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
CID 159175780
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate
CID 11734506

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-5-[(2-chlorophenyl)methoxy]-4-hydroxy-6-(4-methylphenyl)sulfanyl-3-(4-nitrobenzoyl)oxyoxan-2-yl]methyl 4-nitrobenzoate?
The IUPAC name of [(2S,3S,4R,5S,6R)-5-[(2-chlorophenyl)methoxy]-4-hydroxy-6-(4-methylphenyl)sulfanyl-3-(4-nitrobenzoyl)oxyoxan-2-yl]methyl 4-nitrobenzoate (CID 101108307) is [(2S,3S,4R,5S,6R)-5-[(2-chlorophenyl)methoxy]-4-hydroxy-6-(4-methylphenyl)sulfanyl-3-(4-nitrobenzoyl)oxyoxan-2-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(2S,3S,4R,5S,6R)-5-[(2-chlorophenyl)methoxy]-4-hydroxy-6-(4-methylphenyl)sulfanyl-3-(4-nitrobenzoyl)oxyoxan-2-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [(2S,3S,4R,5S,6R)-5-[(2-chlorophenyl)methoxy]-4-hydroxy-6-(4-methylphenyl)sulfanyl-3-(4-nitrobenzoyl)oxyoxan-2-yl]methyl 4-nitrobenzoate is Cc1ccc(S[C@H]2O[C@@H](COC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](O)[C@@H]2OCc2ccccc2Cl)cc1.
What is the InChIKey of [(2S,3S,4R,5S,6R)-5-[(2-chlorophenyl)methoxy]-4-hydroxy-6-(4-methylphenyl)sulfanyl-3-(4-nitrobenzoyl)oxyoxan-2-yl]methyl 4-nitrobenzoate?
The InChIKey is RVTNBKWKHHTRJR-XZGCIERJSA-N. The full InChI is InChI=1S/C34H29ClN2O11S/c1-20-6-16-26(17-7-20)49-34-31(45-18-23-4-2-3-5-27(23)35)29(38)30(48-33(40)22-10-14-25(15-11-22)37(43)44)28(47-34)19-46-32(39)21-8-12-24(13-9-21)36(41)42/h2-17,28-31,34,38H,18-19H2,1H3/t28-,29+,30+,31-,34+/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-5-[(2-chlorophenyl)methoxy]-4-hydroxy-6-(4-methylphenyl)sulfanyl-3-(4-nitrobenzoyl)oxyoxan-2-yl]methyl 4-nitrobenzoate?
[(2S,3S,4R,5S,6R)-5-[(2-chlorophenyl)methoxy]-4-hydroxy-6-(4-methylphenyl)sulfanyl-3-(4-nitrobenzoyl)oxyoxan-2-yl]methyl 4-nitrobenzoate has a molecular weight of 709.13 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6R)-5-[(2-chlorophenyl)methoxy]-4-hydroxy-6-(4-methylphenyl)sulfanyl-3-(4-nitrobenzoyl)oxyoxan-2-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 101108307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).