2,2,6,6,7-pentamethyl-4,5,5a,7,8,8a-hexahydrocyclopenta[d][1,3]dioxepine

C13H24O2 — CID 58645311

IUPAC2,2,6,6,7-pentamethyl-4,5,5a,7,8,8a-hexahydrocyclopenta[d][1,3]dioxepine
SMILESCC1CC2OC(C)(C)OCCC2C1(C)C
InChIInChI=1S/C13H24O2/c1-9-8-11-10(12(9,2)3)6-7-14-13(4,5)15-11/h9-11H,6-8H2,1-5H3
InChIKeyIXZJPSAUPXZHKT-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.21
Rot. Bonds

About 2,2,6,6,7-pentamethyl-4,5,5a,7,8,8a-hexahydrocyclopenta[d][1,3]dioxepine

2,2,6,6,7-pentamethyl-4,5,5a,7,8,8a-hexahydrocyclopenta[d][1,3]dioxepine (PubChem CID 58645311) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 2,2,6,6,7-pentamethyl-4,5,5a,7,8,8a-hexahydrocyclopenta[d][1,3]dioxepine.

Molecular Properties

Compound Name2,2,6,6,7-pentamethyl-4,5,5a,7,8,8a-hexahydrocyclopenta[d][1,3]dioxepine
PubChem CID58645311
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name2,2,6,6,7-pentamethyl-4,5,5a,7,8,8a-hexahydrocyclopenta[d][1,3]dioxepine
SMILESCC1CC2OC(C)(C)OCCC2C1(C)C
InChIInChI=1S/C13H24O2/c1-9-8-11-10(12(9,2)3)6-7-14-13(4,5)15-11/h9-11H,6-8H2,1-5H3
InChIKeyIXZJPSAUPXZHKT-UHFFFAOYSA-N
XLogP3.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2,6,6,7-pentamethyl-4,5,5a,7,8,8a-hexahydrocyclopenta[d][1,3]dioxepine with MolForge

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Related Compounds

(4S)-2,2,4-trimethyl-1,3-dioxane
CID 12587732
2,2,3-trimethyl-6-oxabicyclo[3.1.0]hexane
CID 123178481
2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 10953638
CID 59376423
CID 59376423
4-(chloromethyl)-2,2-dimethyl-1,3-dioxane
CID 130696615
(4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane
CID 174865524
2-(2,2-dimethyl-1,3-dioxan-4-yl)ethanol
CID 18471524
(4S,6S)-4-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-[[(4S,6S)-6-[[(4S,6R)-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane
CID 11585308
2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane
CID 121404200
2,2,3,3,4-pentamethyloxane
CID 140691979
1-(2,2-dimethyl-1,3-dioxan-4-yl)-N-methylethanamine
CID 167099119
(4S)-2,2-dimethyl-4-(2-methylbutan-2-yl)-1,3-dioxane
CID 141061915

Frequently Asked Questions

What is the IUPAC name of 2,2,6,6,7-pentamethyl-4,5,5a,7,8,8a-hexahydrocyclopenta[d][1,3]dioxepine?
The IUPAC name of 2,2,6,6,7-pentamethyl-4,5,5a,7,8,8a-hexahydrocyclopenta[d][1,3]dioxepine (CID 58645311) is 2,2,6,6,7-pentamethyl-4,5,5a,7,8,8a-hexahydrocyclopenta[d][1,3]dioxepine.
What is the SMILES notation for 2,2,6,6,7-pentamethyl-4,5,5a,7,8,8a-hexahydrocyclopenta[d][1,3]dioxepine?
The canonical SMILES for 2,2,6,6,7-pentamethyl-4,5,5a,7,8,8a-hexahydrocyclopenta[d][1,3]dioxepine is CC1CC2OC(C)(C)OCCC2C1(C)C.
What is the InChIKey of 2,2,6,6,7-pentamethyl-4,5,5a,7,8,8a-hexahydrocyclopenta[d][1,3]dioxepine?
The InChIKey is IXZJPSAUPXZHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-9-8-11-10(12(9,2)3)6-7-14-13(4,5)15-11/h9-11H,6-8H2,1-5H3.
What are the key properties of 2,2,6,6,7-pentamethyl-4,5,5a,7,8,8a-hexahydrocyclopenta[d][1,3]dioxepine?
2,2,6,6,7-pentamethyl-4,5,5a,7,8,8a-hexahydrocyclopenta[d][1,3]dioxepine has a molecular weight of 212.33 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6,7-pentamethyl-4,5,5a,7,8,8a-hexahydrocyclopenta[d][1,3]dioxepine is sourced from PubChem (CID 58645311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).