spiro[4,5-dihydro-1,3-benzodioxepine-2,1'-cyclopentane]-4-ylmethyl 2,2-dimethylpropanoate

C19H26O4 — CID 118152710

IUPACspiro[4,5-dihydro-1,3-benzodioxepine-2,1'-cyclopentane]-4-ylmethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1Cc2ccccc2OC2(CCCC2)O1
InChIInChI=1S/C19H26O4/c1-18(2,3)17(20)21-13-15-12-14-8-4-5-9-16(14)23-19(22-15)10-6-7-11-19/h4-5,8-9,15H,6-7,10-13H2,1-3H3
InChIKeyBFDIVHJVXBNMQN-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.87
Rot. Bonds2

About spiro[4,5-dihydro-1,3-benzodioxepine-2,1'-cyclopentane]-4-ylmethyl 2,2-dimethylpropanoate

spiro[4,5-dihydro-1,3-benzodioxepine-2,1'-cyclopentane]-4-ylmethyl 2,2-dimethylpropanoate (PubChem CID 118152710) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is spiro[4,5-dihydro-1,3-benzodioxepine-2,1'-cyclopentane]-4-ylmethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Namespiro[4,5-dihydro-1,3-benzodioxepine-2,1'-cyclopentane]-4-ylmethyl 2,2-dimethylpropanoate
PubChem CID118152710
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namespiro[4,5-dihydro-1,3-benzodioxepine-2,1'-cyclopentane]-4-ylmethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1Cc2ccccc2OC2(CCCC2)O1
InChIInChI=1S/C19H26O4/c1-18(2,3)17(20)21-13-15-12-14-8-4-5-9-16(14)23-19(22-15)10-6-7-11-19/h4-5,8-9,15H,6-7,10-13H2,1-3H3
InChIKeyBFDIVHJVXBNMQN-UHFFFAOYSA-N
XLogP3.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze spiro[4,5-dihydro-1,3-benzodioxepine-2,1'-cyclopentane]-4-ylmethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

(2,2-dimethyl-3,4-dihydrochromen-3-yl) 2-amino-2-methylpropanoate
CID 175925706
2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate
CID 144861581
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-oxocyclohexane-1-carboxylic acid
CID 103574935
ethyl 3-(2,3-dihydro-1-benzofuran-2-yl)-2,2-difluoropropanoate
CID 132821328
[1-(2,3-dihydro-1-benzofuran-2-ylmethoxy)cyclopentyl]methanamine
CID 66348950
2,3-dihydro-1-benzofuran-2-ylmethyl 3,5-diaminobenzoate
CID 66365761
bis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate
CID 134279644
2,3-dihydro-1-benzofuran-2-ylmethyl (2R)-2-hydroxy-2-(2-methoxyphenyl)acetate
CID 167893376
2-(1-aminocyclopentyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)acetamide
CID 64676743
1-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)cyclobutane-1-carboxamide
CID 81172657
1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-acetyloxybenzoate
CID 70345811

Frequently Asked Questions

What is the IUPAC name of spiro[4,5-dihydro-1,3-benzodioxepine-2,1'-cyclopentane]-4-ylmethyl 2,2-dimethylpropanoate?
The IUPAC name of spiro[4,5-dihydro-1,3-benzodioxepine-2,1'-cyclopentane]-4-ylmethyl 2,2-dimethylpropanoate (CID 118152710) is spiro[4,5-dihydro-1,3-benzodioxepine-2,1'-cyclopentane]-4-ylmethyl 2,2-dimethylpropanoate.
What is the SMILES notation for spiro[4,5-dihydro-1,3-benzodioxepine-2,1'-cyclopentane]-4-ylmethyl 2,2-dimethylpropanoate?
The canonical SMILES for spiro[4,5-dihydro-1,3-benzodioxepine-2,1'-cyclopentane]-4-ylmethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1Cc2ccccc2OC2(CCCC2)O1.
What is the InChIKey of spiro[4,5-dihydro-1,3-benzodioxepine-2,1'-cyclopentane]-4-ylmethyl 2,2-dimethylpropanoate?
The InChIKey is BFDIVHJVXBNMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-18(2,3)17(20)21-13-15-12-14-8-4-5-9-16(14)23-19(22-15)10-6-7-11-19/h4-5,8-9,15H,6-7,10-13H2,1-3H3.
What are the key properties of spiro[4,5-dihydro-1,3-benzodioxepine-2,1'-cyclopentane]-4-ylmethyl 2,2-dimethylpropanoate?
spiro[4,5-dihydro-1,3-benzodioxepine-2,1'-cyclopentane]-4-ylmethyl 2,2-dimethylpropanoate has a molecular weight of 318.41 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[4,5-dihydro-1,3-benzodioxepine-2,1'-cyclopentane]-4-ylmethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 118152710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).