[(2R,3R,4S,5R)-4-acetyl-4,5-diacetyloxy-6-[6-fluoro-2,7-dimethyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate

C33H35FO11S — CID 173459713

IUPAC[(2R,3R,4S,5R)-4-acetyl-4,5-diacetyloxy-6-[6-fluoro-2,7-dimethyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](CO)OC(OC2=C(C)C(=Cc3ccc(S(C)=O)cc3)c3ccc(F)c(C)c32)[C@H](OC(C)=O)[C@]1(OC(C)=O)C(C)=O
InChIInChI=1S/C33H35FO11S/c1-16-25(14-22-8-10-23(11-9-22)46(7)40)24-12-13-26(34)17(2)28(24)29(16)44-32-31(42-20(5)38)33(18(3)36,45-21(6)39)30(41-19(4)37)27(15-35)43-32/h8-14,27,30-32,35H,15H2,1-7H3/t27-,30-,31+,32?,33+,46?/m1/s1
InChIKeyVKZKIPLHCPMPGE-MCLHVZMASA-N
MW658.70 g/mol
LogP3.64
Rot. Bonds9

About [(2R,3R,4S,5R)-4-acetyl-4,5-diacetyloxy-6-[6-fluoro-2,7-dimethyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate

[(2R,3R,4S,5R)-4-acetyl-4,5-diacetyloxy-6-[6-fluoro-2,7-dimethyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 173459713) has the molecular formula C33H35FO11S and a molecular weight of 658.70 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-acetyl-4,5-diacetyloxy-6-[6-fluoro-2,7-dimethyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4-acetyl-4,5-diacetyloxy-6-[6-fluoro-2,7-dimethyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID173459713
Molecular FormulaC33H35FO11S
Molecular Weight658.70 g/mol
Exact Mass658.19
IUPAC Name[(2R,3R,4S,5R)-4-acetyl-4,5-diacetyloxy-6-[6-fluoro-2,7-dimethyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](CO)OC(OC2=C(C)C(=Cc3ccc(S(C)=O)cc3)c3ccc(F)c(C)c32)[C@H](OC(C)=O)[C@]1(OC(C)=O)C(C)=O
InChIInChI=1S/C33H35FO11S/c1-16-25(14-22-8-10-23(11-9-22)46(7)40)24-12-13-26(34)17(2)28(24)29(16)44-32-31(42-20(5)38)33(18(3)36,45-21(6)39)30(41-19(4)37)27(15-35)43-32/h8-14,27,30-32,35H,15H2,1-7H3/t27-,30-,31+,32?,33+,46?/m1/s1
InChIKeyVKZKIPLHCPMPGE-MCLHVZMASA-N
XLogP3.64
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.70
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-acetyl-4,5-diacetyloxy-6-[6-fluoro-2,7-dimethyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-4-acetyl-4,5-diacetyloxy-6-[6-fluoro-2,7-dimethyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate (CID 173459713) is [(2R,3R,4S,5R)-4-acetyl-4,5-diacetyloxy-6-[6-fluoro-2,7-dimethyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-4-acetyl-4,5-diacetyloxy-6-[6-fluoro-2,7-dimethyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-4-acetyl-4,5-diacetyloxy-6-[6-fluoro-2,7-dimethyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](CO)OC(OC2=C(C)C(=Cc3ccc(S(C)=O)cc3)c3ccc(F)c(C)c32)[C@H](OC(C)=O)[C@]1(OC(C)=O)C(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-4-acetyl-4,5-diacetyloxy-6-[6-fluoro-2,7-dimethyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate?
The InChIKey is VKZKIPLHCPMPGE-MCLHVZMASA-N. The full InChI is InChI=1S/C33H35FO11S/c1-16-25(14-22-8-10-23(11-9-22)46(7)40)24-12-13-26(34)17(2)28(24)29(16)44-32-31(42-20(5)38)33(18(3)36,45-21(6)39)30(41-19(4)37)27(15-35)43-32/h8-14,27,30-32,35H,15H2,1-7H3/t27-,30-,31+,32?,33+,46?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4-acetyl-4,5-diacetyloxy-6-[6-fluoro-2,7-dimethyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate?
[(2R,3R,4S,5R)-4-acetyl-4,5-diacetyloxy-6-[6-fluoro-2,7-dimethyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 658.70 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4-acetyl-4,5-diacetyloxy-6-[6-fluoro-2,7-dimethyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 173459713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).