2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-4-carbaldehyde

C10H16O3 — CID 74396576

IUPAC2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-4-carbaldehyde
SMILESCC1(C)OC(C=O)C2CCCC2O1
InChIInChI=1S/C10H16O3/c1-10(2)12-8-5-3-4-7(8)9(6-11)13-10/h6-9H,3-5H2,1-2H3
InChIKeyNOJQCRHGPZNBNH-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.51
Rot. Bonds1

About 2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-4-carbaldehyde

2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-4-carbaldehyde (PubChem CID 74396576) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-4-carbaldehyde.

Molecular Properties

Compound Name2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-4-carbaldehyde
PubChem CID74396576
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Name2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-4-carbaldehyde
SMILESCC1(C)OC(C=O)C2CCCC2O1
InChIInChI=1S/C10H16O3/c1-10(2)12-8-5-3-4-7(8)9(6-11)13-10/h6-9H,3-5H2,1-2H3
InChIKeyNOJQCRHGPZNBNH-UHFFFAOYSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-4-carbaldehyde with MolForge

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Launch Full Analysis

Related Compounds

(4R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 122385251
(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 12651668
(3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
CID 130231338
2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 101128418
(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 14101922
(4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 119087566
4,4-dimethyl-1,3-dioxetane-2-carbaldehyde
CID 23218533
(1S,19S,23S,41S,45S,63S)-21,21,43,43,65,65-hexamethyl-8,12,20,22,30,34,42,44,52,56,64,66-dodecaoxatetracyclo[61.3.0.019,23.041,45]hexahexacontane-9,11,31,33,53,55-hexone
CID 71819205
(2R,3S)-1,4-dioxaspiro[4.5]decane-2,3-dicarbaldehyde
CID 89064448
(4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 122497048
(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 135077966
(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde
CID 130226367

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-4-carbaldehyde?
The IUPAC name of 2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-4-carbaldehyde (CID 74396576) is 2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-4-carbaldehyde.
What is the SMILES notation for 2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-4-carbaldehyde?
The canonical SMILES for 2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-4-carbaldehyde is CC1(C)OC(C=O)C2CCCC2O1.
What is the InChIKey of 2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-4-carbaldehyde?
The InChIKey is NOJQCRHGPZNBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-10(2)12-8-5-3-4-7(8)9(6-11)13-10/h6-9H,3-5H2,1-2H3.
What are the key properties of 2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-4-carbaldehyde?
2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-4-carbaldehyde has a molecular weight of 184.24 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-4-carbaldehyde is sourced from PubChem (CID 74396576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).