(3R,4S)-3,4-bis(methoxycarbonyl)hexanedioic acid

C10H14O8 — CID 14489521

IUPAC(3R,4S)-3,4-bis(methoxycarbonyl)hexanedioic acid
SMILESCOC(=O)[C@@H](CC(=O)O)[C@@H](CC(=O)O)C(=O)OC
InChIInChI=1S/C10H14O8/c1-17-9(15)5(3-7(11)12)6(4-8(13)14)10(16)18-2/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6+
InChIKeyFKFVPINWMGATEI-OLQVQODUSA-N
MW262.21 g/mol
LogP-0.49
Rot. Bonds7

About (3R,4S)-3,4-bis(methoxycarbonyl)hexanedioic acid

(3R,4S)-3,4-bis(methoxycarbonyl)hexanedioic acid (PubChem CID 14489521) has the molecular formula C10H14O8 and a molecular weight of 262.21 g/mol. Its IUPAC name is (3R,4S)-3,4-bis(methoxycarbonyl)hexanedioic acid.

Molecular Properties

Compound Name(3R,4S)-3,4-bis(methoxycarbonyl)hexanedioic acid
PubChem CID14489521
Molecular FormulaC10H14O8
Molecular Weight262.21 g/mol
Exact Mass262.07
IUPAC Name(3R,4S)-3,4-bis(methoxycarbonyl)hexanedioic acid
SMILESCOC(=O)[C@@H](CC(=O)O)[C@@H](CC(=O)O)C(=O)OC
InChIInChI=1S/C10H14O8/c1-17-9(15)5(3-7(11)12)6(4-8(13)14)10(16)18-2/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6+
InChIKeyFKFVPINWMGATEI-OLQVQODUSA-N
XLogP-0.49
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4-bis(methoxycarbonyl)hexanedioic acid?
The IUPAC name of (3R,4S)-3,4-bis(methoxycarbonyl)hexanedioic acid (CID 14489521) is (3R,4S)-3,4-bis(methoxycarbonyl)hexanedioic acid.
What is the SMILES notation for (3R,4S)-3,4-bis(methoxycarbonyl)hexanedioic acid?
The canonical SMILES for (3R,4S)-3,4-bis(methoxycarbonyl)hexanedioic acid is COC(=O)[C@@H](CC(=O)O)[C@@H](CC(=O)O)C(=O)OC.
What is the InChIKey of (3R,4S)-3,4-bis(methoxycarbonyl)hexanedioic acid?
The InChIKey is FKFVPINWMGATEI-OLQVQODUSA-N. The full InChI is InChI=1S/C10H14O8/c1-17-9(15)5(3-7(11)12)6(4-8(13)14)10(16)18-2/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6+.
What are the key properties of (3R,4S)-3,4-bis(methoxycarbonyl)hexanedioic acid?
(3R,4S)-3,4-bis(methoxycarbonyl)hexanedioic acid has a molecular weight of 262.21 g/mol, XLogP of -0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-bis(methoxycarbonyl)hexanedioic acid is sourced from PubChem (CID 14489521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).