2,2,5,8,8-pentamethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol

C13H22O3 — CID 22922438

IUPAC2,2,5,8,8-pentamethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol
SMILESCC1=CC2OC(C)(C)OC2C(C)(C)CC1O
InChIInChI=1S/C13H22O3/c1-8-6-10-11(16-13(4,5)15-10)12(2,3)7-9(8)14/h6,9-11,14H,7H2,1-5H3
InChIKeyLHQNUMPWNKOCRD-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.24
Rot. Bonds

About 2,2,5,8,8-pentamethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol

2,2,5,8,8-pentamethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol (PubChem CID 22922438) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2,2,5,8,8-pentamethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name2,2,5,8,8-pentamethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol
PubChem CID22922438
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2,2,5,8,8-pentamethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol
SMILESCC1=CC2OC(C)(C)OC2C(C)(C)CC1O
InChIInChI=1S/C13H22O3/c1-8-6-10-11(16-13(4,5)15-10)12(2,3)7-9(8)14/h6,9-11,14H,7H2,1-5H3
InChIKeyLHQNUMPWNKOCRD-UHFFFAOYSA-N
XLogP2.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,5,8,8-pentamethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,5,8,8-pentamethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol?
The IUPAC name of 2,2,5,8,8-pentamethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol (CID 22922438) is 2,2,5,8,8-pentamethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol.
What is the SMILES notation for 2,2,5,8,8-pentamethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol?
The canonical SMILES for 2,2,5,8,8-pentamethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol is CC1=CC2OC(C)(C)OC2C(C)(C)CC1O.
What is the InChIKey of 2,2,5,8,8-pentamethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol?
The InChIKey is LHQNUMPWNKOCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-8-6-10-11(16-13(4,5)15-10)12(2,3)7-9(8)14/h6,9-11,14H,7H2,1-5H3.
What are the key properties of 2,2,5,8,8-pentamethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol?
2,2,5,8,8-pentamethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol has a molecular weight of 226.32 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,8,8-pentamethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol is sourced from PubChem (CID 22922438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).