(2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoic acid

C15H26O6 — CID 23243019

IUPAC(2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoic acid
SMILESCC[C@H](C[C@@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1)C(=O)O
InChIInChI=1S/C15H26O6/c1-5-10-8-15(3,9-11(6-2)14(17)18)21-20-12(10)7-13(16)19-4/h10-12H,5-9H2,1-4H3,(H,17,18)/t10-,11-,12-,15-/m1/s1
InChIKeyUUYHUSNRSRTJNQ-RTWAVKEYSA-N
MW302.37 g/mol
LogP2.56
Rot. Bonds7

About (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoic acid

(2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoic acid (PubChem CID 23243019) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoic acid
PubChem CID23243019
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name(2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoic acid
SMILESCC[C@H](C[C@@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1)C(=O)O
InChIInChI=1S/C15H26O6/c1-5-10-8-15(3,9-11(6-2)14(17)18)21-20-12(10)7-13(16)19-4/h10-12H,5-9H2,1-4H3,(H,17,18)/t10-,11-,12-,15-/m1/s1
InChIKeyUUYHUSNRSRTJNQ-RTWAVKEYSA-N
XLogP2.56
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoic acid with MolForge

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Related Compounds

methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate
CID 10313564
Virginiamycin butanolide C
CID 131000
2-Carboxy-4-dodecanolide
CID 85931447
methyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoate
CID 11994132
methyl 2-[(3R,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate
CID 46188865
methyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate
CID 46188866
(2R,4S)-5-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-2-ethyl-4-methylpentanoic acid
CID 46886695
methyl (3S,4S)-6,6-dibutyl-3-methoxy-3-methyl-dioxane-4-carboxylate
CID 56834894
methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(2S)-2-ethylhexyl]dioxan-3-yl]acetate
CID 118711421
methyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate
CID 118711423
plakoritide Q
CID 11508713
2-[(3S,4R)-6-butyl-4,6-diethyldioxan-3-yl]acetic acid
CID 10264495

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoic acid?
The IUPAC name of (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoic acid (CID 23243019) is (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoic acid.
What is the SMILES notation for (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoic acid?
The canonical SMILES for (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoic acid is CC[C@H](C[C@@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1)C(=O)O.
What is the InChIKey of (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoic acid?
The InChIKey is UUYHUSNRSRTJNQ-RTWAVKEYSA-N. The full InChI is InChI=1S/C15H26O6/c1-5-10-8-15(3,9-11(6-2)14(17)18)21-20-12(10)7-13(16)19-4/h10-12H,5-9H2,1-4H3,(H,17,18)/t10-,11-,12-,15-/m1/s1.
What are the key properties of (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoic acid?
(2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoic acid has a molecular weight of 302.37 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoic acid is sourced from PubChem (CID 23243019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).