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

C10H18O5 — CID 53349149

IUPAC(4R,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCOCO[C@@H](C)[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C10H18O5/c1-7(13-6-12-4)9-8(5-11)14-10(2,3)15-9/h5,7-9H,6H2,1-4H3/t7-,8-,9-/m0/s1
InChIKeyBPNRCDVUDTXBKL-CIUDSAMLSA-N
MW218.25 g/mol
LogP0.71
Rot. Bonds5

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

(4R,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 53349149) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is (4R,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID53349149
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name(4R,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCOCO[C@@H](C)[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C10H18O5/c1-7(13-6-12-4)9-8(5-11)14-10(2,3)15-9/h5,7-9H,6H2,1-4H3/t7-,8-,9-/m0/s1
InChIKeyBPNRCDVUDTXBKL-CIUDSAMLSA-N
XLogP0.71
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.71
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'}

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Related Compounds

2,3:4,5-Bis-O-(1-methylethylidene)-D-xylose
CID 10242941
(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11253215
(3aS,4S,6S,6aS)-4-ethoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 15519522
2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 10080837
2,3:4,5-Di-o-isopropylidene-d-arabinose
CID 10966305
(4S,4'S,5R)-2,2,2',2'-Tetramethyl-[4,4'-bi(1,3-dioxolane)]-5-carbaldehyde
CID 11064240
methyl (4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11194788
Vfgwjiqtafpnqz-uhfffaoysa-
CID 12651667
(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 157090851
(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10922311
[(2R,4R,5R)-5-formyl-2-methyl-1,3-dioxolan-4-yl]methyl acetate
CID 10932186
(r)-2-(2,2-Diethyl-1,3-dioxolan-4-yl)acetaldehyde
CID 11019328

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4R,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 53349149) is (4R,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4R,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4R,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is COCO[C@@H](C)[C@@H]1OC(C)(C)O[C@H]1C=O.
What is the InChIKey of (4R,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is BPNRCDVUDTXBKL-CIUDSAMLSA-N. The full InChI is InChI=1S/C10H18O5/c1-7(13-6-12-4)9-8(5-11)14-10(2,3)15-9/h5,7-9H,6H2,1-4H3/t7-,8-,9-/m0/s1.
What are the key properties of (4R,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4R,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 218.25 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 53349149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).