(3S,4R,5R)-4,5-bis(carboxymethyl)-3,4,5-trihydroxy-3-(3-hydroxy-2-oxopentanoyl)-6-oxooctanedioic acid

C17H22O15 — CID 91469561

IUPAC(3S,4R,5R)-4,5-bis(carboxymethyl)-3,4,5-trihydroxy-3-(3-hydroxy-2-oxopentanoyl)-6-oxooctanedioic acid
SMILESCCC(O)C(=O)C(=O)[C@](O)(CC(=O)O)[C@@](O)(CC(=O)O)[C@](O)(CC(=O)O)C(=O)CC(=O)O
InChIInChI=1S/C17H22O15/c1-2-7(18)13(28)14(29)16(31,5-11(24)25)17(32,6-12(26)27)15(30,4-10(22)23)8(19)3-9(20)21/h7,18,30-32H,2-6H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)/t7?,15-,16+,17+/m0/s1
InChIKeyWHNYJHJNBGXQFK-HTXNDOJWSA-N
MW466.35 g/mol
LogP-3.44
Rot. Bonds15

About (3S,4R,5R)-4,5-bis(carboxymethyl)-3,4,5-trihydroxy-3-(3-hydroxy-2-oxopentanoyl)-6-oxooctanedioic acid

(3S,4R,5R)-4,5-bis(carboxymethyl)-3,4,5-trihydroxy-3-(3-hydroxy-2-oxopentanoyl)-6-oxooctanedioic acid (PubChem CID 91469561) has the molecular formula C17H22O15 and a molecular weight of 466.35 g/mol. Its IUPAC name is (3S,4R,5R)-4,5-bis(carboxymethyl)-3,4,5-trihydroxy-3-(3-hydroxy-2-oxopentanoyl)-6-oxooctanedioic acid.

Molecular Properties

Compound Name(3S,4R,5R)-4,5-bis(carboxymethyl)-3,4,5-trihydroxy-3-(3-hydroxy-2-oxopentanoyl)-6-oxooctanedioic acid
PubChem CID91469561
Molecular FormulaC17H22O15
Molecular Weight466.35 g/mol
Exact Mass466.10
IUPAC Name(3S,4R,5R)-4,5-bis(carboxymethyl)-3,4,5-trihydroxy-3-(3-hydroxy-2-oxopentanoyl)-6-oxooctanedioic acid
SMILESCCC(O)C(=O)C(=O)[C@](O)(CC(=O)O)[C@@](O)(CC(=O)O)[C@](O)(CC(=O)O)C(=O)CC(=O)O
InChIInChI=1S/C17H22O15/c1-2-7(18)13(28)14(29)16(31,5-11(24)25)17(32,6-12(26)27)15(30,4-10(22)23)8(19)3-9(20)21/h7,18,30-32H,2-6H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)/t7?,15-,16+,17+/m0/s1
InChIKeyWHNYJHJNBGXQFK-HTXNDOJWSA-N
XLogP-3.44
TPSA281.33 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500466.35
LogP ≤ 5-3.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4,5-bis(carboxymethyl)-3,4,5-trihydroxy-3-(3-hydroxy-2-oxopentanoyl)-6-oxooctanedioic acid?
The IUPAC name of (3S,4R,5R)-4,5-bis(carboxymethyl)-3,4,5-trihydroxy-3-(3-hydroxy-2-oxopentanoyl)-6-oxooctanedioic acid (CID 91469561) is (3S,4R,5R)-4,5-bis(carboxymethyl)-3,4,5-trihydroxy-3-(3-hydroxy-2-oxopentanoyl)-6-oxooctanedioic acid.
What is the SMILES notation for (3S,4R,5R)-4,5-bis(carboxymethyl)-3,4,5-trihydroxy-3-(3-hydroxy-2-oxopentanoyl)-6-oxooctanedioic acid?
The canonical SMILES for (3S,4R,5R)-4,5-bis(carboxymethyl)-3,4,5-trihydroxy-3-(3-hydroxy-2-oxopentanoyl)-6-oxooctanedioic acid is CCC(O)C(=O)C(=O)[C@](O)(CC(=O)O)[C@@](O)(CC(=O)O)[C@](O)(CC(=O)O)C(=O)CC(=O)O.
What is the InChIKey of (3S,4R,5R)-4,5-bis(carboxymethyl)-3,4,5-trihydroxy-3-(3-hydroxy-2-oxopentanoyl)-6-oxooctanedioic acid?
The InChIKey is WHNYJHJNBGXQFK-HTXNDOJWSA-N. The full InChI is InChI=1S/C17H22O15/c1-2-7(18)13(28)14(29)16(31,5-11(24)25)17(32,6-12(26)27)15(30,4-10(22)23)8(19)3-9(20)21/h7,18,30-32H,2-6H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)/t7?,15-,16+,17+/m0/s1.
What are the key properties of (3S,4R,5R)-4,5-bis(carboxymethyl)-3,4,5-trihydroxy-3-(3-hydroxy-2-oxopentanoyl)-6-oxooctanedioic acid?
(3S,4R,5R)-4,5-bis(carboxymethyl)-3,4,5-trihydroxy-3-(3-hydroxy-2-oxopentanoyl)-6-oxooctanedioic acid has a molecular weight of 466.35 g/mol, XLogP of -3.44, 15 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4,5-bis(carboxymethyl)-3,4,5-trihydroxy-3-(3-hydroxy-2-oxopentanoyl)-6-oxooctanedioic acid is sourced from PubChem (CID 91469561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).