(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde

C8H14O4 — CID 100927028

IUPAC(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde
SMILESCO[C@H](C=O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C8H14O4/c1-8(2)11-5-7(12-8)6(4-9)10-3/h4,6-7H,5H2,1-3H3/t6-,7+/m1/s1
InChIKeySUTDYTGUUOQMPB-RQJHMYQMSA-N
MW174.20 g/mol
LogP0.35
Rot. Bonds3

About (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde

(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde (PubChem CID 100927028) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde.

Molecular Properties

Compound Name(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde
PubChem CID100927028
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde
SMILESCO[C@H](C=O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C8H14O4/c1-8(2)11-5-7(12-8)6(4-9)10-3/h4,6-7H,5H2,1-3H3/t6-,7+/m1/s1
InChIKeySUTDYTGUUOQMPB-RQJHMYQMSA-N
XLogP0.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2,2-Dimethyl-1,3-dioxolane-4-carboxaldehyde
CID 11105390
(R)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 259712
(2R,3R)-Dimethyl-2,3-O-isopropylidene tartrate
CID 688155
4,5-Dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 688156
Methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 6544468
2-((4R)-2,2-dimethyl-1,3-dioxolan-4-yl)acetaldehyde
CID 10942557
2-((4S)-2,2-dimethyl-1,3-dioxolan-4-yl)acetaldehyde
CID 11084008
2-(2,2-Dimethyl-1,3-dioxolan-4-yl)acetaldehyde
CID 10986358
Methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 853434
2,2-Dimethyl-1,3-dioxolane-4-carboxaldehyde
CID 110702
(4R,5R)-Diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 774789
Diethyl 1,3-dioxolane-4,5-dicarboxylate
CID 575846

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde?
The IUPAC name of (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde (CID 100927028) is (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde.
What is the SMILES notation for (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde?
The canonical SMILES for (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde is CO[C@H](C=O)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde?
The InChIKey is SUTDYTGUUOQMPB-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H14O4/c1-8(2)11-5-7(12-8)6(4-9)10-3/h4,6-7H,5H2,1-3H3/t6-,7+/m1/s1.
What are the key properties of (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde?
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde has a molecular weight of 174.20 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde is sourced from PubChem (CID 100927028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).