2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methyl-3-[3,4,5-trihydroxy-6-(3-methylbuta-1,3-dien-2-yloxymethyl)oxan-2-yl]sulfanylpropanoate

C29H35N3O8S — CID 162770499

IUPAC2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methyl-3-[3,4,5-trihydroxy-6-(3-methylbuta-1,3-dien-2-yloxymethyl)oxan-2-yl]sulfanylpropanoate
SMILESC=C(C)C(=C)OCC1OC(SCC(C)C(=O)OCCc2ccc(O)c(-n3nc4ccccc4n3)c2)C(O)C(O)C1O
InChIInChI=1S/C29H35N3O8S/c1-16(2)18(4)39-14-24-25(34)26(35)27(36)29(40-24)41-15-17(3)28(37)38-12-11-19-9-10-23(33)22(13-19)32-30-20-7-5-6-8-21(20)31-32/h5-10,13,17,24-27,29,33-36H,1,4,11-12,14-15H2,2-3H3
InChIKeyHVSOUDZXOIYCIZ-UHFFFAOYSA-N
MW585.68 g/mol
LogP2.50
Rot. Bonds12

About 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methyl-3-[3,4,5-trihydroxy-6-(3-methylbuta-1,3-dien-2-yloxymethyl)oxan-2-yl]sulfanylpropanoate

2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methyl-3-[3,4,5-trihydroxy-6-(3-methylbuta-1,3-dien-2-yloxymethyl)oxan-2-yl]sulfanylpropanoate (PubChem CID 162770499) has the molecular formula C29H35N3O8S and a molecular weight of 585.68 g/mol. Its IUPAC name is 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methyl-3-[3,4,5-trihydroxy-6-(3-methylbuta-1,3-dien-2-yloxymethyl)oxan-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Name2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methyl-3-[3,4,5-trihydroxy-6-(3-methylbuta-1,3-dien-2-yloxymethyl)oxan-2-yl]sulfanylpropanoate
PubChem CID162770499
Molecular FormulaC29H35N3O8S
Molecular Weight585.68 g/mol
Exact Mass585.21
IUPAC Name2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methyl-3-[3,4,5-trihydroxy-6-(3-methylbuta-1,3-dien-2-yloxymethyl)oxan-2-yl]sulfanylpropanoate
SMILESC=C(C)C(=C)OCC1OC(SCC(C)C(=O)OCCc2ccc(O)c(-n3nc4ccccc4n3)c2)C(O)C(O)C1O
InChIInChI=1S/C29H35N3O8S/c1-16(2)18(4)39-14-24-25(34)26(35)27(36)29(40-24)41-15-17(3)28(37)38-12-11-19-9-10-23(33)22(13-19)32-30-20-7-5-6-8-21(20)31-32/h5-10,13,17,24-27,29,33-36H,1,4,11-12,14-15H2,2-3H3
InChIKeyHVSOUDZXOIYCIZ-UHFFFAOYSA-N
XLogP2.50
TPSA156.39 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methyl-3-[3,4,5-trihydroxy-6-(3-methylbuta-1,3-dien-2-yloxymethyl)oxan-2-yl]sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methyl-3-[3,4,5-trihydroxy-6-(3-methylbuta-1,3-dien-2-yloxymethyl)oxan-2-yl]sulfanylpropanoate?
The IUPAC name of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methyl-3-[3,4,5-trihydroxy-6-(3-methylbuta-1,3-dien-2-yloxymethyl)oxan-2-yl]sulfanylpropanoate (CID 162770499) is 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methyl-3-[3,4,5-trihydroxy-6-(3-methylbuta-1,3-dien-2-yloxymethyl)oxan-2-yl]sulfanylpropanoate.
What is the SMILES notation for 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methyl-3-[3,4,5-trihydroxy-6-(3-methylbuta-1,3-dien-2-yloxymethyl)oxan-2-yl]sulfanylpropanoate?
The canonical SMILES for 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methyl-3-[3,4,5-trihydroxy-6-(3-methylbuta-1,3-dien-2-yloxymethyl)oxan-2-yl]sulfanylpropanoate is C=C(C)C(=C)OCC1OC(SCC(C)C(=O)OCCc2ccc(O)c(-n3nc4ccccc4n3)c2)C(O)C(O)C1O.
What is the InChIKey of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methyl-3-[3,4,5-trihydroxy-6-(3-methylbuta-1,3-dien-2-yloxymethyl)oxan-2-yl]sulfanylpropanoate?
The InChIKey is HVSOUDZXOIYCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O8S/c1-16(2)18(4)39-14-24-25(34)26(35)27(36)29(40-24)41-15-17(3)28(37)38-12-11-19-9-10-23(33)22(13-19)32-30-20-7-5-6-8-21(20)31-32/h5-10,13,17,24-27,29,33-36H,1,4,11-12,14-15H2,2-3H3.
What are the key properties of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methyl-3-[3,4,5-trihydroxy-6-(3-methylbuta-1,3-dien-2-yloxymethyl)oxan-2-yl]sulfanylpropanoate?
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methyl-3-[3,4,5-trihydroxy-6-(3-methylbuta-1,3-dien-2-yloxymethyl)oxan-2-yl]sulfanylpropanoate has a molecular weight of 585.68 g/mol, XLogP of 2.50, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methyl-3-[3,4,5-trihydroxy-6-(3-methylbuta-1,3-dien-2-yloxymethyl)oxan-2-yl]sulfanylpropanoate is sourced from PubChem (CID 162770499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).