(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]pentanoic acid

C20H28O10 — CID 95789842

IUPAC(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]pentanoic acid
SMILESC[C@](O)(CC(=O)O)CC(=O)OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H28O10/c1-20(27,9-14(21)22)10-15(23)29-11-13-16(24)17(25)18(26)19(30-13)28-8-7-12-5-3-2-4-6-12/h2-6,13,16-19,24-27H,7-11H2,1H3,(H,21,22)/t13-,16-,17+,18-,19-,20+/m1/s1
InChIKeySPPBRWREFFNMBW-IDBQTPICSA-N
MW428.43 g/mol
LogP-0.79
Rot. Bonds10

About (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]pentanoic acid

(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]pentanoic acid (PubChem CID 95789842) has the molecular formula C20H28O10 and a molecular weight of 428.43 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]pentanoic acid
PubChem CID95789842
Molecular FormulaC20H28O10
Molecular Weight428.43 g/mol
Exact Mass428.17
IUPAC Name(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]pentanoic acid
SMILESC[C@](O)(CC(=O)O)CC(=O)OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H28O10/c1-20(27,9-14(21)22)10-15(23)29-11-13-16(24)17(25)18(26)19(30-13)28-8-7-12-5-3-2-4-6-12/h2-6,13,16-19,24-27H,7-11H2,1H3,(H,21,22)/t13-,16-,17+,18-,19-,20+/m1/s1
InChIKeySPPBRWREFFNMBW-IDBQTPICSA-N
XLogP-0.79
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]pentanoic acid?
The IUPAC name of (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]pentanoic acid (CID 95789842) is (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]pentanoic acid.
What is the SMILES notation for (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]pentanoic acid?
The canonical SMILES for (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]pentanoic acid is C[C@](O)(CC(=O)O)CC(=O)OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]pentanoic acid?
The InChIKey is SPPBRWREFFNMBW-IDBQTPICSA-N. The full InChI is InChI=1S/C20H28O10/c1-20(27,9-14(21)22)10-15(23)29-11-13-16(24)17(25)18(26)19(30-13)28-8-7-12-5-3-2-4-6-12/h2-6,13,16-19,24-27H,7-11H2,1H3,(H,21,22)/t13-,16-,17+,18-,19-,20+/m1/s1.
What are the key properties of (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]pentanoic acid?
(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]pentanoic acid has a molecular weight of 428.43 g/mol, XLogP of -0.79, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]pentanoic acid is sourced from PubChem (CID 95789842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).