(2S)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid

C12H20O5 — CID 134930511

IUPAC(2S)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid
SMILESCC[C@H](C(=O)O)[C@H]1O[C@H](COCOC)C=C1C
InChIInChI=1S/C12H20O5/c1-4-10(12(13)14)11-8(2)5-9(17-11)6-16-7-15-3/h5,9-11H,4,6-7H2,1-3H3,(H,13,14)/t9-,10-,11-/m0/s1
InChIKeyGULOMRQWJZBHPM-DCAQKATOSA-N
MW244.29 g/mol
LogP1.43
Rot. Bonds7

About (2S)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid

(2S)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid (PubChem CID 134930511) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2S)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid
PubChem CID134930511
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(2S)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid
SMILESCC[C@H](C(=O)O)[C@H]1O[C@H](COCOC)C=C1C
InChIInChI=1S/C12H20O5/c1-4-10(12(13)14)11-8(2)5-9(17-11)6-16-7-15-3/h5,9-11H,4,6-7H2,1-3H3,(H,13,14)/t9-,10-,11-/m0/s1
InChIKeyGULOMRQWJZBHPM-DCAQKATOSA-N
XLogP1.43
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4R,5R)-5-hydroxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate
CID 46849797
(2R)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid
CID 134930512
(E)-7-((4S,5R)-5-((S)-sec-butyl)-4-(methoxycarbonyl)-2-oxo-1,3-dioxolan-4-yl)-4-methylenehept-6-enoic acid
CID 165368367
methyl (3S)-3-[(E)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]hexanoate
CID 59100011
methyl (E)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-propylpent-4-enoate
CID 59100050
3-[2-(2,2-Dimethylbutanoyloxy)ethoxymethoxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59736396
2-[(4S,5R)-5-[(1Z,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoic acid
CID 140056776
dimethyl 2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate
CID 11087890
(2R,3R,4E)-4-ethyl-3-(methoxymethoxy)-2,6-dimethylhepta-4,6-dienoic acid
CID 11276554
methyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 11481270
(E)-7-[(4S,5R)-5-[(2S)-butan-2-yl]-4-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenehept-6-enoic acid
CID 11760012
ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyl-2-propan-2-yldeca-4,8-dienoate
CID 15344583

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid?
The IUPAC name of (2S)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid (CID 134930511) is (2S)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid?
The canonical SMILES for (2S)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid is CC[C@H](C(=O)O)[C@H]1O[C@H](COCOC)C=C1C.
What is the InChIKey of (2S)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid?
The InChIKey is GULOMRQWJZBHPM-DCAQKATOSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-10(12(13)14)11-8(2)5-9(17-11)6-16-7-15-3/h5,9-11H,4,6-7H2,1-3H3,(H,13,14)/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid?
(2S)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid is sourced from PubChem (CID 134930511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).