(3R,5R,7S)-7-acetyloxy-9-(benzenesulfinyl)-3,5-dihydroxy-9-phenylnonanoic acid

C23H28O7S — CID 10411383

IUPAC(3R,5R,7S)-7-acetyloxy-9-(benzenesulfinyl)-3,5-dihydroxy-9-phenylnonanoic acid
SMILESCC(=O)O[C@H](CC(c1ccccc1)S(=O)c1ccccc1)C[C@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C23H28O7S/c1-16(24)30-20(13-18(25)12-19(26)14-23(27)28)15-22(17-8-4-2-5-9-17)31(29)21-10-6-3-7-11-21/h2-11,18-20,22,25-26H,12-15H2,1H3,(H,27,28)/t18-,19-,20+,22?,31?/m1/s1
InChIKeyNDVAZHKGFZSBJL-ZLBIGRAXSA-N
MW448.54 g/mol
LogP2.83
Rot. Bonds12

About (3R,5R,7S)-7-acetyloxy-9-(benzenesulfinyl)-3,5-dihydroxy-9-phenylnonanoic acid

(3R,5R,7S)-7-acetyloxy-9-(benzenesulfinyl)-3,5-dihydroxy-9-phenylnonanoic acid (PubChem CID 10411383) has the molecular formula C23H28O7S and a molecular weight of 448.54 g/mol. Its IUPAC name is (3R,5R,7S)-7-acetyloxy-9-(benzenesulfinyl)-3,5-dihydroxy-9-phenylnonanoic acid.

Molecular Properties

Compound Name(3R,5R,7S)-7-acetyloxy-9-(benzenesulfinyl)-3,5-dihydroxy-9-phenylnonanoic acid
PubChem CID10411383
Molecular FormulaC23H28O7S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC Name(3R,5R,7S)-7-acetyloxy-9-(benzenesulfinyl)-3,5-dihydroxy-9-phenylnonanoic acid
SMILESCC(=O)O[C@H](CC(c1ccccc1)S(=O)c1ccccc1)C[C@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C23H28O7S/c1-16(24)30-20(13-18(25)12-19(26)14-23(27)28)15-22(17-8-4-2-5-9-17)31(29)21-10-6-3-7-11-21/h2-11,18-20,22,25-26H,12-15H2,1H3,(H,27,28)/t18-,19-,20+,22?,31?/m1/s1
InChIKeyNDVAZHKGFZSBJL-ZLBIGRAXSA-N
XLogP2.83
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,7S)-7-acetyloxy-9-(benzenesulfinyl)-3,5-dihydroxy-9-phenylnonanoic acid?
The IUPAC name of (3R,5R,7S)-7-acetyloxy-9-(benzenesulfinyl)-3,5-dihydroxy-9-phenylnonanoic acid (CID 10411383) is (3R,5R,7S)-7-acetyloxy-9-(benzenesulfinyl)-3,5-dihydroxy-9-phenylnonanoic acid.
What is the SMILES notation for (3R,5R,7S)-7-acetyloxy-9-(benzenesulfinyl)-3,5-dihydroxy-9-phenylnonanoic acid?
The canonical SMILES for (3R,5R,7S)-7-acetyloxy-9-(benzenesulfinyl)-3,5-dihydroxy-9-phenylnonanoic acid is CC(=O)O[C@H](CC(c1ccccc1)S(=O)c1ccccc1)C[C@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5R,7S)-7-acetyloxy-9-(benzenesulfinyl)-3,5-dihydroxy-9-phenylnonanoic acid?
The InChIKey is NDVAZHKGFZSBJL-ZLBIGRAXSA-N. The full InChI is InChI=1S/C23H28O7S/c1-16(24)30-20(13-18(25)12-19(26)14-23(27)28)15-22(17-8-4-2-5-9-17)31(29)21-10-6-3-7-11-21/h2-11,18-20,22,25-26H,12-15H2,1H3,(H,27,28)/t18-,19-,20+,22?,31?/m1/s1.
What are the key properties of (3R,5R,7S)-7-acetyloxy-9-(benzenesulfinyl)-3,5-dihydroxy-9-phenylnonanoic acid?
(3R,5R,7S)-7-acetyloxy-9-(benzenesulfinyl)-3,5-dihydroxy-9-phenylnonanoic acid has a molecular weight of 448.54 g/mol, XLogP of 2.83, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,7S)-7-acetyloxy-9-(benzenesulfinyl)-3,5-dihydroxy-9-phenylnonanoic acid is sourced from PubChem (CID 10411383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).