5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,7,7a-hexahydro-2-benzofuran

C17H28O — CID 139473550

IUPAC5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,7,7a-hexahydro-2-benzofuran
SMILESCC1(C)CCC[C@](C)(C2=CCC3COCC3C2)C1
InChIInChI=1S/C17H28O/c1-16(2)7-4-8-17(3,12-16)15-6-5-13-10-18-11-14(13)9-15/h6,13-14H,4-5,7-12H2,1-3H3/t13?,14?,17-/m0/s1
InChIKeyRWGPZEUOTWRBOZ-KVULBXGLSA-N
MW248.41 g/mol
LogP4.58
Rot. Bonds1

About 5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,7,7a-hexahydro-2-benzofuran

5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,7,7a-hexahydro-2-benzofuran (PubChem CID 139473550) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,7,7a-hexahydro-2-benzofuran.

Molecular Properties

Compound Name5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,7,7a-hexahydro-2-benzofuran
PubChem CID139473550
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,7,7a-hexahydro-2-benzofuran
SMILESCC1(C)CCC[C@](C)(C2=CCC3COCC3C2)C1
InChIInChI=1S/C17H28O/c1-16(2)7-4-8-17(3,12-16)15-6-5-13-10-18-11-14(13)9-15/h6,13-14H,4-5,7-12H2,1-3H3/t13?,14?,17-/m0/s1
InChIKeyRWGPZEUOTWRBOZ-KVULBXGLSA-N
XLogP4.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,7,7a-hexahydro-2-benzofuran 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 5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,7,7a-hexahydro-2-benzofuran?
The IUPAC name of 5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,7,7a-hexahydro-2-benzofuran (CID 139473550) is 5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,7,7a-hexahydro-2-benzofuran.
What is the SMILES notation for 5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,7,7a-hexahydro-2-benzofuran?
The canonical SMILES for 5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,7,7a-hexahydro-2-benzofuran is CC1(C)CCC[C@](C)(C2=CCC3COCC3C2)C1.
What is the InChIKey of 5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,7,7a-hexahydro-2-benzofuran?
The InChIKey is RWGPZEUOTWRBOZ-KVULBXGLSA-N. The full InChI is InChI=1S/C17H28O/c1-16(2)7-4-8-17(3,12-16)15-6-5-13-10-18-11-14(13)9-15/h6,13-14H,4-5,7-12H2,1-3H3/t13?,14?,17-/m0/s1.
What are the key properties of 5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,7,7a-hexahydro-2-benzofuran?
5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,7,7a-hexahydro-2-benzofuran has a molecular weight of 248.41 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,7,7a-hexahydro-2-benzofuran is sourced from PubChem (CID 139473550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).