(2S,3S)-2-[2,6-di(propan-2-yloxy)benzoyl]oxy-3-hydroxybutanedioic acid

C17H22O9 — CID 11552431

IUPAC(2S,3S)-2-[2,6-di(propan-2-yloxy)benzoyl]oxy-3-hydroxybutanedioic acid
SMILESCC(C)Oc1cccc(OC(C)C)c1C(=O)O[C@H](C(=O)O)[C@H](O)C(=O)O
InChIInChI=1S/C17H22O9/c1-8(2)24-10-6-5-7-11(25-9(3)4)12(10)17(23)26-14(16(21)22)13(18)15(19)20/h5-9,13-14,18H,1-4H3,(H,19,20)(H,21,22)/t13-,14-/m0/s1
InChIKeyJIEYCPILVNXLJR-KBPBESRZSA-N
MW370.35 g/mol
LogP1.32
Rot. Bonds9

About (2S,3S)-2-[2,6-di(propan-2-yloxy)benzoyl]oxy-3-hydroxybutanedioic acid

(2S,3S)-2-[2,6-di(propan-2-yloxy)benzoyl]oxy-3-hydroxybutanedioic acid (PubChem CID 11552431) has the molecular formula C17H22O9 and a molecular weight of 370.35 g/mol. Its IUPAC name is (2S,3S)-2-[2,6-di(propan-2-yloxy)benzoyl]oxy-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-[2,6-di(propan-2-yloxy)benzoyl]oxy-3-hydroxybutanedioic acid
PubChem CID11552431
Molecular FormulaC17H22O9
Molecular Weight370.35 g/mol
Exact Mass370.13
IUPAC Name(2S,3S)-2-[2,6-di(propan-2-yloxy)benzoyl]oxy-3-hydroxybutanedioic acid
SMILESCC(C)Oc1cccc(OC(C)C)c1C(=O)O[C@H](C(=O)O)[C@H](O)C(=O)O
InChIInChI=1S/C17H22O9/c1-8(2)24-10-6-5-7-11(25-9(3)4)12(10)17(23)26-14(16(21)22)13(18)15(19)20/h5-9,13-14,18H,1-4H3,(H,19,20)(H,21,22)/t13-,14-/m0/s1
InChIKeyJIEYCPILVNXLJR-KBPBESRZSA-N
XLogP1.32
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[2,6-di(propan-2-yloxy)benzoyl]oxy-3-hydroxybutanedioic acid?
The IUPAC name of (2S,3S)-2-[2,6-di(propan-2-yloxy)benzoyl]oxy-3-hydroxybutanedioic acid (CID 11552431) is (2S,3S)-2-[2,6-di(propan-2-yloxy)benzoyl]oxy-3-hydroxybutanedioic acid.
What is the SMILES notation for (2S,3S)-2-[2,6-di(propan-2-yloxy)benzoyl]oxy-3-hydroxybutanedioic acid?
The canonical SMILES for (2S,3S)-2-[2,6-di(propan-2-yloxy)benzoyl]oxy-3-hydroxybutanedioic acid is CC(C)Oc1cccc(OC(C)C)c1C(=O)O[C@H](C(=O)O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S)-2-[2,6-di(propan-2-yloxy)benzoyl]oxy-3-hydroxybutanedioic acid?
The InChIKey is JIEYCPILVNXLJR-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22O9/c1-8(2)24-10-6-5-7-11(25-9(3)4)12(10)17(23)26-14(16(21)22)13(18)15(19)20/h5-9,13-14,18H,1-4H3,(H,19,20)(H,21,22)/t13-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[2,6-di(propan-2-yloxy)benzoyl]oxy-3-hydroxybutanedioic acid?
(2S,3S)-2-[2,6-di(propan-2-yloxy)benzoyl]oxy-3-hydroxybutanedioic acid has a molecular weight of 370.35 g/mol, XLogP of 1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[2,6-di(propan-2-yloxy)benzoyl]oxy-3-hydroxybutanedioic acid is sourced from PubChem (CID 11552431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).