[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-prop-2-enylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate

C28H32N2O11S — CID 10531713

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-prop-2-enylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
SMILESC=CCN1C(=O)/C(=C/c2ccc(OC)cc2)N=C1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H32N2O11S/c1-7-12-30-26(35)21(13-19-8-10-20(36-6)11-9-19)29-28(30)42-27-25(40-18(5)34)24(39-17(4)33)23(38-16(3)32)22(41-27)14-37-15(2)31/h7-11,13,22-25,27H,1,12,14H2,2-6H3/b21-13-/t22-,23+,24+,25-,27+/m1/s1
InChIKeyBZHBJVSCLUMKPU-ULVOYUEKSA-N
MW604.63 g/mol
LogP2.24
Rot. Bonds10

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-prop-2-enylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-prop-2-enylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 10531713) has the molecular formula C28H32N2O11S and a molecular weight of 604.63 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-prop-2-enylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-prop-2-enylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
PubChem CID10531713
Molecular FormulaC28H32N2O11S
Molecular Weight604.63 g/mol
Exact Mass604.17
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-prop-2-enylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
SMILESC=CCN1C(=O)/C(=C/c2ccc(OC)cc2)N=C1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H32N2O11S/c1-7-12-30-26(35)21(13-19-8-10-20(36-6)11-9-19)29-28(30)42-27-25(40-18(5)34)24(39-17(4)33)23(38-16(3)32)22(41-27)14-37-15(2)31/h7-11,13,22-25,27H,1,12,14H2,2-6H3/b21-13-/t22-,23+,24+,25-,27+/m1/s1
InChIKeyBZHBJVSCLUMKPU-ULVOYUEKSA-N
XLogP2.24
TPSA156.33 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-prop-2-enylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-prop-2-enylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (CID 10531713) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-prop-2-enylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-prop-2-enylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-prop-2-enylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)N=C1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-prop-2-enylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is BZHBJVSCLUMKPU-ULVOYUEKSA-N. The full InChI is InChI=1S/C28H32N2O11S/c1-7-12-30-26(35)21(13-19-8-10-20(36-6)11-9-19)29-28(30)42-27-25(40-18(5)34)24(39-17(4)33)23(38-16(3)32)22(41-27)14-37-15(2)31/h7-11,13,22-25,27H,1,12,14H2,2-6H3/b21-13-/t22-,23+,24+,25-,27+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-prop-2-enylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-prop-2-enylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 604.63 g/mol, XLogP of 2.24, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-prop-2-enylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 10531713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).