2-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde

C10H16O5 — CID 14731679

IUPAC2-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde
SMILESCC1(C)OC2C(CO)OC(CC=O)C2O1
InChIInChI=1S/C10H16O5/c1-10(2)14-8-6(3-4-11)13-7(5-12)9(8)15-10/h4,6-9,12H,3,5H2,1-2H3
InChIKeyOEUWOLFETAHAGM-UHFFFAOYSA-N
MW216.23 g/mol
LogP-0.14
Rot. Bonds3

About 2-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde

2-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde (PubChem CID 14731679) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde
PubChem CID14731679
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name2-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde
SMILESCC1(C)OC2C(CO)OC(CC=O)C2O1
InChIInChI=1S/C10H16O5/c1-10(2)14-8-6(3-4-11)13-7(5-12)9(8)15-10/h4,6-9,12H,3,5H2,1-2H3
InChIKeyOEUWOLFETAHAGM-UHFFFAOYSA-N
XLogP-0.14
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 44580177
(2S,3R,3aS,6aS)-3-hydroxy-2-(nonoxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 44580326
[(1S)-1-[(2R,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]ethyl] acetate
CID 132489970
[(1S)-1-[(2S,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]ethyl] acetate
CID 145960625
[(1R)-1-[(2R,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]ethyl] acetate
CID 145962753
[(1R)-1-[(2S,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]ethyl] acetate
CID 145963731
Protulactone A
CID 139584261
Methyl [(3as,4s,6r,6ar)-6-(hydroxymethyl)-2,2,-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acetate
CID 11075732
(4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11118793
ethyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 11172996
2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid
CID 68236452
5-[(2,2-Dimethyl-1,3-dioxolan-4-yl)-hydroxy-methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 390830

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde?
The IUPAC name of 2-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde (CID 14731679) is 2-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde?
The canonical SMILES for 2-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde is CC1(C)OC2C(CO)OC(CC=O)C2O1.
What is the InChIKey of 2-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde?
The InChIKey is OEUWOLFETAHAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-10(2)14-8-6(3-4-11)13-7(5-12)9(8)15-10/h4,6-9,12H,3,5H2,1-2H3.
What are the key properties of 2-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde?
2-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde has a molecular weight of 216.23 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde is sourced from PubChem (CID 14731679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).