(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol

C16H22O3 — CID 107002531

IUPAC(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
SMILESCC1COc2ccc(C(O)C3CC3(C)C)cc2OC1
InChIInChI=1S/C16H22O3/c1-10-8-18-13-5-4-11(6-14(13)19-9-10)15(17)12-7-16(12,2)3/h4-6,10,12,15,17H,7-9H2,1-3H3
InChIKeyPDRJQLYAOCVVCN-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.17
Rot. Bonds2

About (2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol

(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (PubChem CID 107002531) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol.

Molecular Properties

Compound Name(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
PubChem CID107002531
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
SMILESCC1COc2ccc(C(O)C3CC3(C)C)cc2OC1
InChIInChI=1S/C16H22O3/c1-10-8-18-13-5-4-11(6-14(13)19-9-10)15(17)12-7-16(12,2)3/h4-6,10,12,15,17H,7-9H2,1-3H3
InChIKeyPDRJQLYAOCVVCN-UHFFFAOYSA-N
XLogP3.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol with MolForge

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

Launch Full Analysis

Related Compounds

(2,2-dimethylcyclopentyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 107181761
(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 107001257
N-[(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
CID 107001259
2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 113435258
2,2,3,3-tetrafluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 79659836
7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 106828574
1,3-dihydro-2-benzofuran-5-yl-(2,2-dimethylcyclopropyl)methanol
CID 107002520
(4R)-4-hydroxy-4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
CID 114207334
7-[bromo-(2-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 79763081
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanamine
CID 114820265
7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 114826996

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
The IUPAC name of (2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (CID 107002531) is (2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol.
What is the SMILES notation for (2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
The canonical SMILES for (2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol is CC1COc2ccc(C(O)C3CC3(C)C)cc2OC1.
What is the InChIKey of (2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
The InChIKey is PDRJQLYAOCVVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-10-8-18-13-5-4-11(6-14(13)19-9-10)15(17)12-7-16(12,2)3/h4-6,10,12,15,17H,7-9H2,1-3H3.
What are the key properties of (2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol has a molecular weight of 262.35 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol is sourced from PubChem (CID 107002531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).