5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)-1-hydroxyethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde

C17H30O6 — CID 58940466

IUPAC5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)-1-hydroxyethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
SMILESCCC1(CC)OCC(CC(O)C2OC(CC)(CC)OC2C=O)O1
InChIInChI=1S/C17H30O6/c1-5-16(6-2)20-11-12(21-16)9-13(19)15-14(10-18)22-17(7-3,8-4)23-15/h10,12-15,19H,5-9,11H2,1-4H3
InChIKeyOMNHLMAVGHZUJZ-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.17
Rot. Bonds8

About 5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)-1-hydroxyethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde

5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)-1-hydroxyethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 58940466) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is 5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)-1-hydroxyethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)-1-hydroxyethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID58940466
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)-1-hydroxyethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
SMILESCCC1(CC)OCC(CC(O)C2OC(CC)(CC)OC2C=O)O1
InChIInChI=1S/C17H30O6/c1-5-16(6-2)20-11-12(21-16)9-13(19)15-14(10-18)22-17(7-3,8-4)23-15/h10,12-15,19H,5-9,11H2,1-4H3
InChIKeyOMNHLMAVGHZUJZ-UHFFFAOYSA-N
XLogP2.17
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11118793
Rohrzuckeral
CID 129630139
2-Decoxyglucose
CID 129679597
5-[(2,2-Dimethyl-1,3-dioxolan-4-yl)-hydroxy-methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 390830
3-Hydroxy-5-(2,2,5-trimethyl-1,3-dioxolan-4-yl)oxolan-2-one
CID 14015241
2,3:5,6-Di-O-isopropylidene-D-gluconic acid methyl ester
CID 10989899
ethyl (2S,3S)-3-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropanoate
CID 23629194
methyl (2R)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoate
CID 91304677
(4R)-4-[(R)-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 102459498
(4S,4'S,4''R,5R,5'R)-2,2,2',2',2'',2''-hexamethyl-[4,4':5',4''-ter(1,3-dioxolane)]-5-carboxylic acid
CID 122173435
(3R)-3-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-hydroxypropanal
CID 134856655
2-[(4R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 134922710

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)-1-hydroxyethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of 5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)-1-hydroxyethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde (CID 58940466) is 5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)-1-hydroxyethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for 5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)-1-hydroxyethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for 5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)-1-hydroxyethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde is CCC1(CC)OCC(CC(O)C2OC(CC)(CC)OC2C=O)O1.
What is the InChIKey of 5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)-1-hydroxyethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is OMNHLMAVGHZUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O6/c1-5-16(6-2)20-11-12(21-16)9-13(19)15-14(10-18)22-17(7-3,8-4)23-15/h10,12-15,19H,5-9,11H2,1-4H3.
What are the key properties of 5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)-1-hydroxyethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde?
5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)-1-hydroxyethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 330.42 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)-1-hydroxyethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 58940466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).