[4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 4-methoxybenzoate

C23H32O5 — CID 143374696

IUPAC[4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)(CCC2OC2(C)C)C2CCC3(C)OC3C2)cc1
InChIInChI=1S/C23H32O5/c1-21(2)18(26-21)11-13-22(3,16-10-12-23(4)19(14-16)27-23)28-20(24)15-6-8-17(25-5)9-7-15/h6-9,16,18-19H,10-14H2,1-5H3
InChIKeyQOCBECNLGKCQBF-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.53
Rot. Bonds7

About [4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 4-methoxybenzoate

[4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 4-methoxybenzoate (PubChem CID 143374696) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is [4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 4-methoxybenzoate
PubChem CID143374696
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name[4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)(CCC2OC2(C)C)C2CCC3(C)OC3C2)cc1
InChIInChI=1S/C23H32O5/c1-21(2)18(26-21)11-13-22(3,16-10-12-23(4)19(14-16)27-23)28-20(24)15-6-8-17(25-5)9-7-15/h6-9,16,18-19H,10-14H2,1-5H3
InChIKeyQOCBECNLGKCQBF-UHFFFAOYSA-N
XLogP4.53
TPSA60.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 4-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

bis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate
CID 101117206
2-piperidin-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate
CID 155075561
(4-tert-butylcyclohexyl) 4-methoxybenzenecarboperoxoate
CID 173265506
3-O-methyl 4-O-[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 59751179
2,4,4-trimethylpentan-2-yl 4-methoxybenzoate
CID 139665811
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate
CID 154628440
2-piperidin-1-ium-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate
CID 167315052
prop-2-ynyl 4-[(3,3-dimethyloxiran-2-yl)methoxy]benzoate
CID 54574161
[(2R)-1-[(4R,6R)-6-[[(4R,6S)-6-[(2S)-4-(2,2-dimethylpropanoyloxy)-2-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxybutan-2-yl] 4-methoxybenzoate
CID 11456994
2-(6-methyl-7-thiabicyclo[4.1.0]heptan-3-yl)propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate
CID 21362927
(3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658435
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxybenzamide
CID 113257087

Frequently Asked Questions

What is the IUPAC name of [4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 4-methoxybenzoate?
The IUPAC name of [4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 4-methoxybenzoate (CID 143374696) is [4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 4-methoxybenzoate.
What is the SMILES notation for [4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 4-methoxybenzoate?
The canonical SMILES for [4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 4-methoxybenzoate is COc1ccc(C(=O)OC(C)(CCC2OC2(C)C)C2CCC3(C)OC3C2)cc1.
What is the InChIKey of [4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 4-methoxybenzoate?
The InChIKey is QOCBECNLGKCQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5/c1-21(2)18(26-21)11-13-22(3,16-10-12-23(4)19(14-16)27-23)28-20(24)15-6-8-17(25-5)9-7-15/h6-9,16,18-19H,10-14H2,1-5H3.
What are the key properties of [4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 4-methoxybenzoate?
[4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 4-methoxybenzoate has a molecular weight of 388.50 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 143374696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).