3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-5-methylphenol

C22H32O2 — CID 123845529

IUPAC3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-5-methylphenol
SMILESCC1=CCC2C(C)(C)CCCC2(C)C1COc1cc(C)cc(O)c1
InChIInChI=1S/C22H32O2/c1-15-11-17(23)13-18(12-15)24-14-19-16(2)7-8-20-21(3,4)9-6-10-22(19,20)5/h7,11-13,19-20,23H,6,8-10,14H2,1-5H3
InChIKeyMWCNNMDTZBKQHW-UHFFFAOYSA-N
MW328.50 g/mol
LogP5.88
Rot. Bonds3

About 3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-5-methylphenol

3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-5-methylphenol (PubChem CID 123845529) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-5-methylphenol.

Molecular Properties

Compound Name3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-5-methylphenol
PubChem CID123845529
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-5-methylphenol
SMILESCC1=CCC2C(C)(C)CCCC2(C)C1COc1cc(C)cc(O)c1
InChIInChI=1S/C22H32O2/c1-15-11-17(23)13-18(12-15)24-14-19-16(2)7-8-20-21(3,4)9-6-10-22(19,20)5/h7,11-13,19-20,23H,6,8-10,14H2,1-5H3
InChIKeyMWCNNMDTZBKQHW-UHFFFAOYSA-N
XLogP5.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-5-methylphenol 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 3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-5-methylphenol?
The IUPAC name of 3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-5-methylphenol (CID 123845529) is 3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-5-methylphenol.
What is the SMILES notation for 3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-5-methylphenol?
The canonical SMILES for 3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-5-methylphenol is CC1=CCC2C(C)(C)CCCC2(C)C1COc1cc(C)cc(O)c1.
What is the InChIKey of 3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-5-methylphenol?
The InChIKey is MWCNNMDTZBKQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2/c1-15-11-17(23)13-18(12-15)24-14-19-16(2)7-8-20-21(3,4)9-6-10-22(19,20)5/h7,11-13,19-20,23H,6,8-10,14H2,1-5H3.
What are the key properties of 3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-5-methylphenol?
3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-5-methylphenol has a molecular weight of 328.50 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-5-methylphenol is sourced from PubChem (CID 123845529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).