prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C35H32F3NO10 — CID 156878746

IUPACprop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC=CCOC(=O)[C@H]1OC(OC(=O)c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)c(F)c4)c4cc(F)cc(O)c34)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C35H32F3NO10/c1-2-11-47-34(45)32-30(42)29(41)31(43)35(48-32)49-33(44)19-5-3-17(4-6-19)26-27-24(14-20(36)15-25(27)40)39(21-7-8-22(37)23(38)16-21)28(26)18-9-12-46-13-10-18/h2-8,14-16,18,29-32,35,40-43H,1,9-13H2/t29-,30-,31+,32-,35?/m0/s1
InChIKeyVZZWMURWIXQTMJ-KHGAUMIWSA-N
MW683.63 g/mol
LogP4.01
Rot. Bonds8

About prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 156878746) has the molecular formula C35H32F3NO10 and a molecular weight of 683.63 g/mol. Its IUPAC name is prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID156878746
Molecular FormulaC35H32F3NO10
Molecular Weight683.63 g/mol
Exact Mass683.20
IUPAC Nameprop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC=CCOC(=O)[C@H]1OC(OC(=O)c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)c(F)c4)c4cc(F)cc(O)c34)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C35H32F3NO10/c1-2-11-47-34(45)32-30(42)29(41)31(43)35(48-32)49-33(44)19-5-3-17(4-6-19)26-27-24(14-20(36)15-25(27)40)39(21-7-8-22(37)23(38)16-21)28(26)18-9-12-46-13-10-18/h2-8,14-16,18,29-32,35,40-43H,1,9-13H2/t29-,30-,31+,32-,35?/m0/s1
InChIKeyVZZWMURWIXQTMJ-KHGAUMIWSA-N
XLogP4.01
TPSA156.91 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.63
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 156878746) is prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is C=CCOC(=O)[C@H]1OC(OC(=O)c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)c(F)c4)c4cc(F)cc(O)c34)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is VZZWMURWIXQTMJ-KHGAUMIWSA-N. The full InChI is InChI=1S/C35H32F3NO10/c1-2-11-47-34(45)32-30(42)29(41)31(43)35(48-32)49-33(44)19-5-3-17(4-6-19)26-27-24(14-20(36)15-25(27)40)39(21-7-8-22(37)23(38)16-21)28(26)18-9-12-46-13-10-18/h2-8,14-16,18,29-32,35,40-43H,1,9-13H2/t29-,30-,31+,32-,35?/m0/s1.
What are the key properties of prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 683.63 g/mol, XLogP of 4.01, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 156878746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).