molecular hydrogen;(3S,4R,6S)-4,5,6-trihydroxy-2-methyl-3-[4-[(1Z)-3-(4-methylphenyl)penta-1,4-dienyl]phenoxy]oxane-2-carboxylic acid

C25H30O7 — CID 160671836

IUPACmolecular hydrogen;(3S,4R,6S)-4,5,6-trihydroxy-2-methyl-3-[4-[(1Z)-3-(4-methylphenyl)penta-1,4-dienyl]phenoxy]oxane-2-carboxylic acid
SMILESC=CC(/C=C\c1ccc(O[C@H]2[C@H](O)C(O)[C@@H](O)OC2(C)C(=O)O)cc1)c1ccc(C)cc1.[H][H]
InChIInChI=1S/C25H28O7.H2/c1-4-17(18-10-5-15(2)6-11-18)12-7-16-8-13-19(14-9-16)31-22-20(26)21(27)23(28)32-25(22,3)24(29)30;/h4-14,17,20-23,26-28H,1H2,2-3H3,(H,29,30);1H/b12-7-;/t17?,20-,21?,22+,23+,25?;/m1./s1
InChIKeyRNAIDNIGMRLSRN-DJQQBYDZSA-N
MW442.51 g/mol
LogP2.89
Rot. Bonds7

About molecular hydrogen;(3S,4R,6S)-4,5,6-trihydroxy-2-methyl-3-[4-[(1Z)-3-(4-methylphenyl)penta-1,4-dienyl]phenoxy]oxane-2-carboxylic acid

molecular hydrogen;(3S,4R,6S)-4,5,6-trihydroxy-2-methyl-3-[4-[(1Z)-3-(4-methylphenyl)penta-1,4-dienyl]phenoxy]oxane-2-carboxylic acid (PubChem CID 160671836) has the molecular formula C25H30O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is molecular hydrogen;(3S,4R,6S)-4,5,6-trihydroxy-2-methyl-3-[4-[(1Z)-3-(4-methylphenyl)penta-1,4-dienyl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Namemolecular hydrogen;(3S,4R,6S)-4,5,6-trihydroxy-2-methyl-3-[4-[(1Z)-3-(4-methylphenyl)penta-1,4-dienyl]phenoxy]oxane-2-carboxylic acid
PubChem CID160671836
Molecular FormulaC25H30O7
Molecular Weight442.51 g/mol
Exact Mass442.20
IUPAC Namemolecular hydrogen;(3S,4R,6S)-4,5,6-trihydroxy-2-methyl-3-[4-[(1Z)-3-(4-methylphenyl)penta-1,4-dienyl]phenoxy]oxane-2-carboxylic acid
SMILESC=CC(/C=C\c1ccc(O[C@H]2[C@H](O)C(O)[C@@H](O)OC2(C)C(=O)O)cc1)c1ccc(C)cc1.[H][H]
InChIInChI=1S/C25H28O7.H2/c1-4-17(18-10-5-15(2)6-11-18)12-7-16-8-13-19(14-9-16)31-22-20(26)21(27)23(28)32-25(22,3)24(29)30;/h4-14,17,20-23,26-28H,1H2,2-3H3,(H,29,30);1H/b12-7-;/t17?,20-,21?,22+,23+,25?;/m1./s1
InChIKeyRNAIDNIGMRLSRN-DJQQBYDZSA-N
XLogP2.89
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;(3S,4R,6S)-4,5,6-trihydroxy-2-methyl-3-[4-[(1Z)-3-(4-methylphenyl)penta-1,4-dienyl]phenoxy]oxane-2-carboxylic acid?
The IUPAC name of molecular hydrogen;(3S,4R,6S)-4,5,6-trihydroxy-2-methyl-3-[4-[(1Z)-3-(4-methylphenyl)penta-1,4-dienyl]phenoxy]oxane-2-carboxylic acid (CID 160671836) is molecular hydrogen;(3S,4R,6S)-4,5,6-trihydroxy-2-methyl-3-[4-[(1Z)-3-(4-methylphenyl)penta-1,4-dienyl]phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for molecular hydrogen;(3S,4R,6S)-4,5,6-trihydroxy-2-methyl-3-[4-[(1Z)-3-(4-methylphenyl)penta-1,4-dienyl]phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for molecular hydrogen;(3S,4R,6S)-4,5,6-trihydroxy-2-methyl-3-[4-[(1Z)-3-(4-methylphenyl)penta-1,4-dienyl]phenoxy]oxane-2-carboxylic acid is C=CC(/C=C\c1ccc(O[C@H]2[C@H](O)C(O)[C@@H](O)OC2(C)C(=O)O)cc1)c1ccc(C)cc1.[H][H].
What is the InChIKey of molecular hydrogen;(3S,4R,6S)-4,5,6-trihydroxy-2-methyl-3-[4-[(1Z)-3-(4-methylphenyl)penta-1,4-dienyl]phenoxy]oxane-2-carboxylic acid?
The InChIKey is RNAIDNIGMRLSRN-DJQQBYDZSA-N. The full InChI is InChI=1S/C25H28O7.H2/c1-4-17(18-10-5-15(2)6-11-18)12-7-16-8-13-19(14-9-16)31-22-20(26)21(27)23(28)32-25(22,3)24(29)30;/h4-14,17,20-23,26-28H,1H2,2-3H3,(H,29,30);1H/b12-7-;/t17?,20-,21?,22+,23+,25?;/m1./s1.
What are the key properties of molecular hydrogen;(3S,4R,6S)-4,5,6-trihydroxy-2-methyl-3-[4-[(1Z)-3-(4-methylphenyl)penta-1,4-dienyl]phenoxy]oxane-2-carboxylic acid?
molecular hydrogen;(3S,4R,6S)-4,5,6-trihydroxy-2-methyl-3-[4-[(1Z)-3-(4-methylphenyl)penta-1,4-dienyl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 442.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;(3S,4R,6S)-4,5,6-trihydroxy-2-methyl-3-[4-[(1Z)-3-(4-methylphenyl)penta-1,4-dienyl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 160671836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).