2-hydroxy-6-(3-methylpentyl)-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid

C19H28O9 — CID 163298669

IUPAC2-hydroxy-6-(3-methylpentyl)-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
SMILESCCC(C)CCc1cc(OC2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc(O)c1C(=O)O
InChIInChI=1S/C19H28O9/c1-3-9(2)4-5-10-6-11(7-13(21)14(10)17(24)25)27-19-12(8-20)15(22)16(23)18(26)28-19/h6-7,9,12,15-16,18-23,26H,3-5,8H2,1-2H3,(H,24,25)/t9?,12-,15-,16+,18+,19?/m1/s1
InChIKeyOLBFHDTXUHEMHX-LLTLCYLKSA-N
MW400.42 g/mol
LogP0.45
Rot. Bonds8

About 2-hydroxy-6-(3-methylpentyl)-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid

2-hydroxy-6-(3-methylpentyl)-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid (PubChem CID 163298669) has the molecular formula C19H28O9 and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-hydroxy-6-(3-methylpentyl)-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-hydroxy-6-(3-methylpentyl)-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
PubChem CID163298669
Molecular FormulaC19H28O9
Molecular Weight400.42 g/mol
Exact Mass400.17
IUPAC Name2-hydroxy-6-(3-methylpentyl)-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
SMILESCCC(C)CCc1cc(OC2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc(O)c1C(=O)O
InChIInChI=1S/C19H28O9/c1-3-9(2)4-5-10-6-11(7-13(21)14(10)17(24)25)27-19-12(8-20)15(22)16(23)18(26)28-19/h6-7,9,12,15-16,18-23,26H,3-5,8H2,1-2H3,(H,24,25)/t9?,12-,15-,16+,18+,19?/m1/s1
InChIKeyOLBFHDTXUHEMHX-LLTLCYLKSA-N
XLogP0.45
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.42
LogP ≤ 50.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

2-hydroxy-6-pentyl-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 163298698
2-hexyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 163298741
2-hex-5-ynyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 163298731
2-methyl-2-(4-methylpent-3-enyl)-7-(3-methylpentyl)-5-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxychromene-6-carboxylic acid
CID 163298643
1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylpropan-1-one
CID 5326318
2-benzyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 163025484
1-[2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one
CID 24990278
4-hydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentyl-2-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 163298679
4-[2-hexadecyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoic acid
CID 171356599
2-hydroxy-6-methyl-4-[(4S)-3,4,5-trihydroxy-6-[[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoic acid
CID 135023250
2-hydroxy-6-(2-phenylethenyl)-4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 163090868
1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylbutan-1-one
CID 5323592

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-(3-methylpentyl)-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
The IUPAC name of 2-hydroxy-6-(3-methylpentyl)-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid (CID 163298669) is 2-hydroxy-6-(3-methylpentyl)-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-hydroxy-6-(3-methylpentyl)-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-hydroxy-6-(3-methylpentyl)-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid is CCC(C)CCc1cc(OC2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc(O)c1C(=O)O.
What is the InChIKey of 2-hydroxy-6-(3-methylpentyl)-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
The InChIKey is OLBFHDTXUHEMHX-LLTLCYLKSA-N. The full InChI is InChI=1S/C19H28O9/c1-3-9(2)4-5-10-6-11(7-13(21)14(10)17(24)25)27-19-12(8-20)15(22)16(23)18(26)28-19/h6-7,9,12,15-16,18-23,26H,3-5,8H2,1-2H3,(H,24,25)/t9?,12-,15-,16+,18+,19?/m1/s1.
What are the key properties of 2-hydroxy-6-(3-methylpentyl)-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
2-hydroxy-6-(3-methylpentyl)-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid has a molecular weight of 400.42 g/mol, XLogP of 0.45, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-(3-methylpentyl)-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 163298669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).