ethyl 4-hydroxy-4-[(2-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)peroxy]cyclohexane-1-carboxylate

C20H34O6 — CID 155348994

IUPACethyl 4-hydroxy-4-[(2-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)peroxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(OOC2(O)C(C)CC3CC(C)CC2C3)CC1
InChIInChI=1S/C20H34O6/c1-4-24-18(21)16-5-7-19(22,8-6-16)25-26-20(23)14(3)11-15-9-13(2)10-17(20)12-15/h13-17,22-23H,4-12H2,1-3H3
InChIKeyLSOFTBNEJNIDDX-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.16
Rot. Bonds5

About ethyl 4-hydroxy-4-[(2-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)peroxy]cyclohexane-1-carboxylate

ethyl 4-hydroxy-4-[(2-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)peroxy]cyclohexane-1-carboxylate (PubChem CID 155348994) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[(2-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)peroxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[(2-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)peroxy]cyclohexane-1-carboxylate
PubChem CID155348994
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Nameethyl 4-hydroxy-4-[(2-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)peroxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(OOC2(O)C(C)CC3CC(C)CC2C3)CC1
InChIInChI=1S/C20H34O6/c1-4-24-18(21)16-5-7-19(22,8-6-16)25-26-20(23)14(3)11-15-9-13(2)10-17(20)12-15/h13-17,22-23H,4-12H2,1-3H3
InChIKeyLSOFTBNEJNIDDX-UHFFFAOYSA-N
XLogP3.16
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[(2-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)peroxy]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[(2-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)peroxy]cyclohexane-1-carboxylate (CID 155348994) is ethyl 4-hydroxy-4-[(2-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)peroxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[(2-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)peroxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[(2-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)peroxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(OOC2(O)C(C)CC3CC(C)CC2C3)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[(2-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)peroxy]cyclohexane-1-carboxylate?
The InChIKey is LSOFTBNEJNIDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O6/c1-4-24-18(21)16-5-7-19(22,8-6-16)25-26-20(23)14(3)11-15-9-13(2)10-17(20)12-15/h13-17,22-23H,4-12H2,1-3H3.
What are the key properties of ethyl 4-hydroxy-4-[(2-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)peroxy]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[(2-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)peroxy]cyclohexane-1-carboxylate has a molecular weight of 370.49 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[(2-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)peroxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 155348994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).