(3R)-3-hydroxy-5-methyl-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid

C21H30O11 — CID 11641120

IUPAC(3R)-3-hydroxy-5-methyl-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid
SMILESCC(C)C[C@@](O)(CC(=O)O)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H30O11/c1-11(2)7-21(29,8-15(23)24)20(28)30-10-12-3-5-13(6-4-12)31-19-18(27)17(26)16(25)14(9-22)32-19/h3-6,11,14,16-19,22,25-27,29H,7-10H2,1-2H3,(H,23,24)/t14-,16-,17+,18-,19-,21-/m1/s1
InChIKeyPYJUFJBNDQMBDO-XSEUIGDCSA-N
MW458.46 g/mol
LogP-0.84
Rot. Bonds10

About (3R)-3-hydroxy-5-methyl-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid

(3R)-3-hydroxy-5-methyl-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid (PubChem CID 11641120) has the molecular formula C21H30O11 and a molecular weight of 458.46 g/mol. Its IUPAC name is (3R)-3-hydroxy-5-methyl-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid.

Molecular Properties

Compound Name(3R)-3-hydroxy-5-methyl-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid
PubChem CID11641120
Molecular FormulaC21H30O11
Molecular Weight458.46 g/mol
Exact Mass458.18
IUPAC Name(3R)-3-hydroxy-5-methyl-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid
SMILESCC(C)C[C@@](O)(CC(=O)O)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H30O11/c1-11(2)7-21(29,8-15(23)24)20(28)30-10-12-3-5-13(6-4-12)31-19-18(27)17(26)16(25)14(9-22)32-19/h3-6,11,14,16-19,22,25-27,29H,7-10H2,1-2H3,(H,23,24)/t14-,16-,17+,18-,19-,21-/m1/s1
InChIKeyPYJUFJBNDQMBDO-XSEUIGDCSA-N
XLogP-0.84
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 5-0.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-hydroxy-5-methyl-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-5-methyl-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid?
The IUPAC name of (3R)-3-hydroxy-5-methyl-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid (CID 11641120) is (3R)-3-hydroxy-5-methyl-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid.
What is the SMILES notation for (3R)-3-hydroxy-5-methyl-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid?
The canonical SMILES for (3R)-3-hydroxy-5-methyl-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid is CC(C)C[C@@](O)(CC(=O)O)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (3R)-3-hydroxy-5-methyl-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid?
The InChIKey is PYJUFJBNDQMBDO-XSEUIGDCSA-N. The full InChI is InChI=1S/C21H30O11/c1-11(2)7-21(29,8-15(23)24)20(28)30-10-12-3-5-13(6-4-12)31-19-18(27)17(26)16(25)14(9-22)32-19/h3-6,11,14,16-19,22,25-27,29H,7-10H2,1-2H3,(H,23,24)/t14-,16-,17+,18-,19-,21-/m1/s1.
What are the key properties of (3R)-3-hydroxy-5-methyl-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid?
(3R)-3-hydroxy-5-methyl-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid has a molecular weight of 458.46 g/mol, XLogP of -0.84, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-5-methyl-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid is sourced from PubChem (CID 11641120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).