(3R,4S,5S)-3,4,5-trihydroxy-2-methylheptane-1,1,7-tricarboxylic acid

C11H18O9 — CID 177377807

IUPAC(3R,4S,5S)-3,4,5-trihydroxy-2-methylheptane-1,1,7-tricarboxylic acid
SMILESCC(C(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H](O)CCC(=O)O
InChIInChI=1S/C11H18O9/c1-4(7(10(17)18)11(19)20)8(15)9(16)5(12)2-3-6(13)14/h4-5,7-9,12,15-16H,2-3H2,1H3,(H,13,14)(H,17,18)(H,19,20)/t4?,5-,8+,9-/m0/s1
InChIKeyBEXXQFMWRRURIQ-LQGWVIRLSA-N
MW294.26 g/mol
LogP-1.64
Rot. Bonds9

About (3R,4S,5S)-3,4,5-trihydroxy-2-methylheptane-1,1,7-tricarboxylic acid

(3R,4S,5S)-3,4,5-trihydroxy-2-methylheptane-1,1,7-tricarboxylic acid (PubChem CID 177377807) has the molecular formula C11H18O9 and a molecular weight of 294.26 g/mol. Its IUPAC name is (3R,4S,5S)-3,4,5-trihydroxy-2-methylheptane-1,1,7-tricarboxylic acid.

Molecular Properties

Compound Name(3R,4S,5S)-3,4,5-trihydroxy-2-methylheptane-1,1,7-tricarboxylic acid
PubChem CID177377807
Molecular FormulaC11H18O9
Molecular Weight294.26 g/mol
Exact Mass294.10
IUPAC Name(3R,4S,5S)-3,4,5-trihydroxy-2-methylheptane-1,1,7-tricarboxylic acid
SMILESCC(C(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H](O)CCC(=O)O
InChIInChI=1S/C11H18O9/c1-4(7(10(17)18)11(19)20)8(15)9(16)5(12)2-3-6(13)14/h4-5,7-9,12,15-16H,2-3H2,1H3,(H,13,14)(H,17,18)(H,19,20)/t4?,5-,8+,9-/m0/s1
InChIKeyBEXXQFMWRRURIQ-LQGWVIRLSA-N
XLogP-1.64
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.26
LogP ≤ 5-1.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3,4,5-trihydroxy-2-methylheptane-1,1,7-tricarboxylic acid?
The IUPAC name of (3R,4S,5S)-3,4,5-trihydroxy-2-methylheptane-1,1,7-tricarboxylic acid (CID 177377807) is (3R,4S,5S)-3,4,5-trihydroxy-2-methylheptane-1,1,7-tricarboxylic acid.
What is the SMILES notation for (3R,4S,5S)-3,4,5-trihydroxy-2-methylheptane-1,1,7-tricarboxylic acid?
The canonical SMILES for (3R,4S,5S)-3,4,5-trihydroxy-2-methylheptane-1,1,7-tricarboxylic acid is CC(C(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H](O)CCC(=O)O.
What is the InChIKey of (3R,4S,5S)-3,4,5-trihydroxy-2-methylheptane-1,1,7-tricarboxylic acid?
The InChIKey is BEXXQFMWRRURIQ-LQGWVIRLSA-N. The full InChI is InChI=1S/C11H18O9/c1-4(7(10(17)18)11(19)20)8(15)9(16)5(12)2-3-6(13)14/h4-5,7-9,12,15-16H,2-3H2,1H3,(H,13,14)(H,17,18)(H,19,20)/t4?,5-,8+,9-/m0/s1.
What are the key properties of (3R,4S,5S)-3,4,5-trihydroxy-2-methylheptane-1,1,7-tricarboxylic acid?
(3R,4S,5S)-3,4,5-trihydroxy-2-methylheptane-1,1,7-tricarboxylic acid has a molecular weight of 294.26 g/mol, XLogP of -1.64, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3,4,5-trihydroxy-2-methylheptane-1,1,7-tricarboxylic acid is sourced from PubChem (CID 177377807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).