[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate

C31H32FNO9S — CID 66608496

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)nc4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H32FNO9S/c1-16-6-7-21(12-23(16)13-24-9-10-26(43-24)22-8-11-27(32)33-14-22)28-30(40-19(4)36)31(41-20(5)37)29(39-18(3)35)25(42-28)15-38-17(2)34/h6-12,14,25,28-31H,13,15H2,1-5H3/t25-,28+,29-,30+,31+/m1/s1
InChIKeyYZVDHHNCJDVNHD-BYSLLSDESA-N
MW613.66 g/mol
LogP4.65
Rot. Bonds9

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

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate (PubChem CID 66608496) has the molecular formula C31H32FNO9S and a molecular weight of 613.66 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
PubChem CID66608496
Molecular FormulaC31H32FNO9S
Molecular Weight613.66 g/mol
Exact Mass613.18
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)nc4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H32FNO9S/c1-16-6-7-21(12-23(16)13-24-9-10-26(43-24)22-8-11-27(32)33-14-22)28-30(40-19(4)36)31(41-20(5)37)29(39-18(3)35)25(42-28)15-38-17(2)34/h6-12,14,25,28-31H,13,15H2,1-5H3/t25-,28+,29-,30+,31+/m1/s1
InChIKeyYZVDHHNCJDVNHD-BYSLLSDESA-N
XLogP4.65
TPSA127.32 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.66
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate (CID 66608496) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)nc4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate?
The InChIKey is YZVDHHNCJDVNHD-BYSLLSDESA-N. The full InChI is InChI=1S/C31H32FNO9S/c1-16-6-7-21(12-23(16)13-24-9-10-26(43-24)22-8-11-27(32)33-14-22)28-30(40-19(4)36)31(41-20(5)37)29(39-18(3)35)25(42-28)15-38-17(2)34/h6-12,14,25,28-31H,13,15H2,1-5H3/t25-,28+,29-,30+,31+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate has a molecular weight of 613.66 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 66608496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).