(2R,4S)-5-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-2-ethyl-4-methylpentanoic acid

C18H32O6 — CID 46886695

IUPAC(2R,4S)-5-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-2-ethyl-4-methylpentanoic acid
SMILESCCC(C[C@H](C)C[C@@]1(CC)C[C@@H](CC)[C@@H](CC(=O)O)OO1)C(=O)O
InChIInChI=1S/C18H32O6/c1-5-13(17(21)22)8-12(4)10-18(7-3)11-14(6-2)15(23-24-18)9-16(19)20/h12-15H,5-11H2,1-4H3,(H,19,20)(H,21,22)/t12-,13?,14+,15+,18-/m0/s1
InChIKeyCQXMTSDUBPWSJN-KBGUAKCSSA-N
MW344.45 g/mol
LogP3.88
Rot. Bonds10

About (2R,4S)-5-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-2-ethyl-4-methylpentanoic acid

(2R,4S)-5-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-2-ethyl-4-methylpentanoic acid (PubChem CID 46886695) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is (2R,4S)-5-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-2-ethyl-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R,4S)-5-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-2-ethyl-4-methylpentanoic acid
PubChem CID46886695
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name(2R,4S)-5-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-2-ethyl-4-methylpentanoic acid
SMILESCCC(C[C@H](C)C[C@@]1(CC)C[C@@H](CC)[C@@H](CC(=O)O)OO1)C(=O)O
InChIInChI=1S/C18H32O6/c1-5-13(17(21)22)8-12(4)10-18(7-3)11-14(6-2)15(23-24-18)9-16(19)20/h12-15H,5-11H2,1-4H3,(H,19,20)(H,21,22)/t12-,13?,14+,15+,18-/m0/s1
InChIKeyCQXMTSDUBPWSJN-KBGUAKCSSA-N
XLogP3.88
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-5-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-2-ethyl-4-methylpentanoic acid?
The IUPAC name of (2R,4S)-5-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-2-ethyl-4-methylpentanoic acid (CID 46886695) is (2R,4S)-5-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-2-ethyl-4-methylpentanoic acid.
What is the SMILES notation for (2R,4S)-5-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-2-ethyl-4-methylpentanoic acid?
The canonical SMILES for (2R,4S)-5-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-2-ethyl-4-methylpentanoic acid is CCC(C[C@H](C)C[C@@]1(CC)C[C@@H](CC)[C@@H](CC(=O)O)OO1)C(=O)O.
What is the InChIKey of (2R,4S)-5-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-2-ethyl-4-methylpentanoic acid?
The InChIKey is CQXMTSDUBPWSJN-KBGUAKCSSA-N. The full InChI is InChI=1S/C18H32O6/c1-5-13(17(21)22)8-12(4)10-18(7-3)11-14(6-2)15(23-24-18)9-16(19)20/h12-15H,5-11H2,1-4H3,(H,19,20)(H,21,22)/t12-,13?,14+,15+,18-/m0/s1.
What are the key properties of (2R,4S)-5-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-2-ethyl-4-methylpentanoic acid?
(2R,4S)-5-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-2-ethyl-4-methylpentanoic acid has a molecular weight of 344.45 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-5-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-2-ethyl-4-methylpentanoic acid is sourced from PubChem (CID 46886695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).