(2R,7S)-4,7-dimethyl-2-(2-phenylethyl)-2,3,6,7-tetrahydrooxepine

C16H22O — CID 134861940

IUPAC(2R,7S)-4,7-dimethyl-2-(2-phenylethyl)-2,3,6,7-tetrahydrooxepine
SMILESCC1=CC[C@H](C)O[C@H](CCc2ccccc2)C1
InChIInChI=1S/C16H22O/c1-13-8-9-14(2)17-16(12-13)11-10-15-6-4-3-5-7-15/h3-8,14,16H,9-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyBXPZHDSAAYGGRL-GOEBONIOSA-N
MW230.35 g/mol
LogP4.13
Rot. Bonds3

About (2R,7S)-4,7-dimethyl-2-(2-phenylethyl)-2,3,6,7-tetrahydrooxepine

(2R,7S)-4,7-dimethyl-2-(2-phenylethyl)-2,3,6,7-tetrahydrooxepine (PubChem CID 134861940) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is (2R,7S)-4,7-dimethyl-2-(2-phenylethyl)-2,3,6,7-tetrahydrooxepine.

Molecular Properties

Compound Name(2R,7S)-4,7-dimethyl-2-(2-phenylethyl)-2,3,6,7-tetrahydrooxepine
PubChem CID134861940
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name(2R,7S)-4,7-dimethyl-2-(2-phenylethyl)-2,3,6,7-tetrahydrooxepine
SMILESCC1=CC[C@H](C)O[C@H](CCc2ccccc2)C1
InChIInChI=1S/C16H22O/c1-13-8-9-14(2)17-16(12-13)11-10-15-6-4-3-5-7-15/h3-8,14,16H,9-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyBXPZHDSAAYGGRL-GOEBONIOSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,7S)-4,7-dimethyl-2-(2-phenylethyl)-2,3,6,7-tetrahydrooxepine 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 (2R,7S)-4,7-dimethyl-2-(2-phenylethyl)-2,3,6,7-tetrahydrooxepine?
The IUPAC name of (2R,7S)-4,7-dimethyl-2-(2-phenylethyl)-2,3,6,7-tetrahydrooxepine (CID 134861940) is (2R,7S)-4,7-dimethyl-2-(2-phenylethyl)-2,3,6,7-tetrahydrooxepine.
What is the SMILES notation for (2R,7S)-4,7-dimethyl-2-(2-phenylethyl)-2,3,6,7-tetrahydrooxepine?
The canonical SMILES for (2R,7S)-4,7-dimethyl-2-(2-phenylethyl)-2,3,6,7-tetrahydrooxepine is CC1=CC[C@H](C)O[C@H](CCc2ccccc2)C1.
What is the InChIKey of (2R,7S)-4,7-dimethyl-2-(2-phenylethyl)-2,3,6,7-tetrahydrooxepine?
The InChIKey is BXPZHDSAAYGGRL-GOEBONIOSA-N. The full InChI is InChI=1S/C16H22O/c1-13-8-9-14(2)17-16(12-13)11-10-15-6-4-3-5-7-15/h3-8,14,16H,9-12H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (2R,7S)-4,7-dimethyl-2-(2-phenylethyl)-2,3,6,7-tetrahydrooxepine?
(2R,7S)-4,7-dimethyl-2-(2-phenylethyl)-2,3,6,7-tetrahydrooxepine has a molecular weight of 230.35 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-4,7-dimethyl-2-(2-phenylethyl)-2,3,6,7-tetrahydrooxepine is sourced from PubChem (CID 134861940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).