(4S,5R)-5-[(2R)-2-(methoxymethoxy)but-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C12H18O5 — CID 134859522

IUPAC(4S,5R)-5-[(2R)-2-(methoxymethoxy)but-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC#C[C@@](C)(OCOC)[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C12H18O5/c1-6-12(4,15-8-14-5)10-9(7-13)16-11(2,3)17-10/h1,7,9-10H,8H2,2-5H3/t9-,10-,12-/m1/s1
InChIKeyNNECLYTWEYNWSS-CKYFFXLPSA-N
MW242.27 g/mol
LogP0.72
Rot. Bonds5

About (4S,5R)-5-[(2R)-2-(methoxymethoxy)but-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4S,5R)-5-[(2R)-2-(methoxymethoxy)but-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 134859522) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (4S,5R)-5-[(2R)-2-(methoxymethoxy)but-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5R)-5-[(2R)-2-(methoxymethoxy)but-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID134859522
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(4S,5R)-5-[(2R)-2-(methoxymethoxy)but-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC#C[C@@](C)(OCOC)[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C12H18O5/c1-6-12(4,15-8-14-5)10-9(7-13)16-11(2,3)17-10/h1,7,9-10H,8H2,2-5H3/t9-,10-,12-/m1/s1
InChIKeyNNECLYTWEYNWSS-CKYFFXLPSA-N
XLogP0.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde
CID 12641462
(4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 134839644
(4R,5S)-5-ethyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde
CID 12641463
(4S,5R)-2,2-dimethyl-5-[2-(2-trimethylsilylethoxymethoxy)propan-2-yl]-1,3-dioxolane-4-carbaldehyde
CID 21771632
(2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyloxirane-2-carbaldehyde
CID 24179300
methyl (4R,5R)-2,2,4-trimethyl-5-prop-2-ynyl-1,3-dioxolane-4-carboxylate
CID 45097315
(4R,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 53349149
(4R,5S)-5-[(1R)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 101799903
2-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-methoxybut-3-ynal
CID 130035265

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(2R)-2-(methoxymethoxy)but-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5R)-5-[(2R)-2-(methoxymethoxy)but-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 134859522) is (4S,5R)-5-[(2R)-2-(methoxymethoxy)but-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5R)-5-[(2R)-2-(methoxymethoxy)but-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5R)-5-[(2R)-2-(methoxymethoxy)but-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is C#C[C@@](C)(OCOC)[C@@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of (4S,5R)-5-[(2R)-2-(methoxymethoxy)but-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is NNECLYTWEYNWSS-CKYFFXLPSA-N. The full InChI is InChI=1S/C12H18O5/c1-6-12(4,15-8-14-5)10-9(7-13)16-11(2,3)17-10/h1,7,9-10H,8H2,2-5H3/t9-,10-,12-/m1/s1.
What are the key properties of (4S,5R)-5-[(2R)-2-(methoxymethoxy)but-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4S,5R)-5-[(2R)-2-(methoxymethoxy)but-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 242.27 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(2R)-2-(methoxymethoxy)but-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 134859522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).