[(2S,3R,4R,5S,6R)-6-(3-acetyl-5-cyano-2-methyl-4-naphthalen-1-yl-6-sulfanylidene-1-pyridinyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C33H32N2O10S — CID 96582536

IUPAC[(2S,3R,4R,5S,6R)-6-(3-acetyl-5-cyano-2-methyl-4-naphthalen-1-yl-6-sulfanylidene-1-pyridinyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](n2c(C)c(C(C)=O)c(-c3cccc4ccccc34)c(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H32N2O10S/c1-16-27(17(2)36)28(24-13-9-11-22-10-7-8-12-23(22)24)25(14-34)33(46)35(16)32-31(44-21(6)40)30(43-20(5)39)29(42-19(4)38)26(45-32)15-41-18(3)37/h7-13,26,29-32H,15H2,1-6H3/t26-,29+,30+,31-,32+/m0/s1
InChIKeyKABGLUQHCDXHJE-OTVXFJNRSA-N
MW648.69 g/mol
LogP4.68
Rot. Bonds8

About [(2S,3R,4R,5S,6R)-6-(3-acetyl-5-cyano-2-methyl-4-naphthalen-1-yl-6-sulfanylidene-1-pyridinyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2S,3R,4R,5S,6R)-6-(3-acetyl-5-cyano-2-methyl-4-naphthalen-1-yl-6-sulfanylidene-1-pyridinyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 96582536) has the molecular formula C33H32N2O10S and a molecular weight of 648.69 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-6-(3-acetyl-5-cyano-2-methyl-4-naphthalen-1-yl-6-sulfanylidene-1-pyridinyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-6-(3-acetyl-5-cyano-2-methyl-4-naphthalen-1-yl-6-sulfanylidene-1-pyridinyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID96582536
Molecular FormulaC33H32N2O10S
Molecular Weight648.69 g/mol
Exact Mass648.18
IUPAC Name[(2S,3R,4R,5S,6R)-6-(3-acetyl-5-cyano-2-methyl-4-naphthalen-1-yl-6-sulfanylidene-1-pyridinyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](n2c(C)c(C(C)=O)c(-c3cccc4ccccc34)c(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H32N2O10S/c1-16-27(17(2)36)28(24-13-9-11-22-10-7-8-12-23(22)24)25(14-34)33(46)35(16)32-31(44-21(6)40)30(43-20(5)39)29(42-19(4)38)26(45-32)15-41-18(3)37/h7-13,26,29-32H,15H2,1-6H3/t26-,29+,30+,31-,32+/m0/s1
InChIKeyKABGLUQHCDXHJE-OTVXFJNRSA-N
XLogP4.68
TPSA160.22 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.69
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1-pyridinyl]oxan-2-yl]methyl acetate
CID 96582610
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-sulfanylidene-3H-benzimidazol-1-yl)oxan-2-yl]methyl acetate
CID 86633130
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 40815640
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate
CID 11014678
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methylphenyl)-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate
CID 3005847
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-2-oxoquinolin-1-yl]oxan-2-yl]methyl acetate
CID 132507378
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate
CID 10772059
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(1,5-dioxo-2-benzazepin-2-yl)oxan-2-yl]methyl acetate
CID 25193345
1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carboxylic acid
CID 11283251
[(2R,3S,4R,5S)-3,4-diacetyloxy-6-cyano-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 101269036
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(6-amino-5-cyano-4-phenyl-2-pyridinyl)methyl]oxan-2-yl]methyl acetate
CID 56837473
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate
CID 129448056

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-6-(3-acetyl-5-cyano-2-methyl-4-naphthalen-1-yl-6-sulfanylidene-1-pyridinyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R,5S,6R)-6-(3-acetyl-5-cyano-2-methyl-4-naphthalen-1-yl-6-sulfanylidene-1-pyridinyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 96582536) is [(2S,3R,4R,5S,6R)-6-(3-acetyl-5-cyano-2-methyl-4-naphthalen-1-yl-6-sulfanylidene-1-pyridinyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-6-(3-acetyl-5-cyano-2-methyl-4-naphthalen-1-yl-6-sulfanylidene-1-pyridinyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-6-(3-acetyl-5-cyano-2-methyl-4-naphthalen-1-yl-6-sulfanylidene-1-pyridinyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](n2c(C)c(C(C)=O)c(-c3cccc4ccccc34)c(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6R)-6-(3-acetyl-5-cyano-2-methyl-4-naphthalen-1-yl-6-sulfanylidene-1-pyridinyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is KABGLUQHCDXHJE-OTVXFJNRSA-N. The full InChI is InChI=1S/C33H32N2O10S/c1-16-27(17(2)36)28(24-13-9-11-22-10-7-8-12-23(22)24)25(14-34)33(46)35(16)32-31(44-21(6)40)30(43-20(5)39)29(42-19(4)38)26(45-32)15-41-18(3)37/h7-13,26,29-32H,15H2,1-6H3/t26-,29+,30+,31-,32+/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-6-(3-acetyl-5-cyano-2-methyl-4-naphthalen-1-yl-6-sulfanylidene-1-pyridinyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(2S,3R,4R,5S,6R)-6-(3-acetyl-5-cyano-2-methyl-4-naphthalen-1-yl-6-sulfanylidene-1-pyridinyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 648.69 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-6-(3-acetyl-5-cyano-2-methyl-4-naphthalen-1-yl-6-sulfanylidene-1-pyridinyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 96582536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).