[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methoxyoxan-2-yl]methyl acetate

C33H35FO10S — CID 67304376

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@]1(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C33H35FO10S/c1-18-7-10-25(15-24(18)16-27-13-14-29(45-27)23-8-11-26(34)12-9-23)33(39-6)32(43-22(5)38)31(42-21(4)37)30(41-20(3)36)28(44-33)17-40-19(2)35/h7-15,28,30-32H,16-17H2,1-6H3/t28-,30-,31+,32-,33+/m1/s1
InChIKeyZLVUUHANEBJVJT-BLTWGMEHSA-N
MW642.70 g/mol
LogP5.01
Rot. Bonds10

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methoxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 67304376) has the molecular formula C33H35FO10S and a molecular weight of 642.70 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methoxyoxan-2-yl]methyl acetate
PubChem CID67304376
Molecular FormulaC33H35FO10S
Molecular Weight642.70 g/mol
Exact Mass642.19
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@]1(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C33H35FO10S/c1-18-7-10-25(15-24(18)16-27-13-14-29(45-27)23-8-11-26(34)12-9-23)33(39-6)32(43-22(5)38)31(42-21(4)37)30(41-20(3)36)28(44-33)17-40-19(2)35/h7-15,28,30-32H,16-17H2,1-6H3/t28-,30-,31+,32-,33+/m1/s1
InChIKeyZLVUUHANEBJVJT-BLTWGMEHSA-N
XLogP5.01
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methoxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methoxyoxan-2-yl]methyl acetate (CID 67304376) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methoxyoxan-2-yl]methyl acetate is CO[C@@]1(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)O[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,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is ZLVUUHANEBJVJT-BLTWGMEHSA-N. The full InChI is InChI=1S/C33H35FO10S/c1-18-7-10-25(15-24(18)16-27-13-14-29(45-27)23-8-11-26(34)12-9-23)33(39-6)32(43-22(5)38)31(42-21(4)37)30(41-20(3)36)28(44-33)17-40-19(2)35/h7-15,28,30-32H,16-17H2,1-6H3/t28-,30-,31+,32-,33+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 642.70 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 67304376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).