2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-2,3,5-tris(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-4-yl]acetate

C34H31FO11S-4 — CID 163202576

IUPAC2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-2,3,5-tris(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-4-yl]acetate
SMILESCC(=O)OC[C@@H]1OC(CC(=O)[O-])(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](CC(=O)[O-])[C@@H](CC(=O)[O-])[C@H]1CC(=O)[O-]
InChIInChI=1S/C34H35FO11S/c1-18-3-6-22(11-21(18)12-24-9-10-29(47-24)20-4-7-23(35)8-5-20)34(16-33(43)44)27(15-32(41)42)25(13-30(37)38)26(14-31(39)40)28(46-34)17-45-19(2)36/h3-11,25-28H,12-17H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44)/p-4/t25-,26+,27+,28-,34?/m0/s1
InChIKeyFERBWURXUSWYEY-YHSWLKPPSA-J
MW666.68 g/mol
LogP0.02
Rot. Bonds14

About 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-2,3,5-tris(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-4-yl]acetate

2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-2,3,5-tris(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-4-yl]acetate (PubChem CID 163202576) has the molecular formula C34H31FO11S-4 and a molecular weight of 666.68 g/mol. Its IUPAC name is 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-2,3,5-tris(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-4-yl]acetate.

Molecular Properties

Compound Name2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-2,3,5-tris(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-4-yl]acetate
PubChem CID163202576
Molecular FormulaC34H31FO11S-4
Molecular Weight666.68 g/mol
Exact Mass666.16
IUPAC Name2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-2,3,5-tris(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-4-yl]acetate
SMILESCC(=O)OC[C@@H]1OC(CC(=O)[O-])(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](CC(=O)[O-])[C@@H](CC(=O)[O-])[C@H]1CC(=O)[O-]
InChIInChI=1S/C34H35FO11S/c1-18-3-6-22(11-21(18)12-24-9-10-29(47-24)20-4-7-23(35)8-5-20)34(16-33(43)44)27(15-32(41)42)25(13-30(37)38)26(14-31(39)40)28(46-34)17-45-19(2)36/h3-11,25-28H,12-17H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44)/p-4/t25-,26+,27+,28-,34?/m0/s1
InChIKeyFERBWURXUSWYEY-YHSWLKPPSA-J
XLogP0.02
TPSA196.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.68
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-2,3,5-tris(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-2,3,5-tris(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-4-yl]acetate?
The IUPAC name of 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-2,3,5-tris(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-4-yl]acetate (CID 163202576) is 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-2,3,5-tris(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-4-yl]acetate.
What is the SMILES notation for 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-2,3,5-tris(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-4-yl]acetate?
The canonical SMILES for 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-2,3,5-tris(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-4-yl]acetate is CC(=O)OC[C@@H]1OC(CC(=O)[O-])(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](CC(=O)[O-])[C@@H](CC(=O)[O-])[C@H]1CC(=O)[O-].
What is the InChIKey of 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-2,3,5-tris(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-4-yl]acetate?
The InChIKey is FERBWURXUSWYEY-YHSWLKPPSA-J. The full InChI is InChI=1S/C34H35FO11S/c1-18-3-6-22(11-21(18)12-24-9-10-29(47-24)20-4-7-23(35)8-5-20)34(16-33(43)44)27(15-32(41)42)25(13-30(37)38)26(14-31(39)40)28(46-34)17-45-19(2)36/h3-11,25-28H,12-17H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44)/p-4/t25-,26+,27+,28-,34?/m0/s1.
What are the key properties of 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-2,3,5-tris(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-4-yl]acetate?
2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-2,3,5-tris(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-4-yl]acetate has a molecular weight of 666.68 g/mol, XLogP of 0.02, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-2,3,5-tris(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-4-yl]acetate is sourced from PubChem (CID 163202576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).