[2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-4-yl]methyl 5,5,6-trifluoro-6,7'-dimethylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate

C30H45F3O6 — CID 166738433

IUPAC[2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-4-yl]methyl 5,5,6-trifluoro-6,7'-dimethylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate
SMILESCC1CC2CC(C(=O)OCC3CCOC(C4CC5CCCC(C5)C4)O3)CC(C2)C12OCC(C)(F)C(F)(F)CO2
InChIInChI=1S/C30H45F3O6/c1-18-8-21-12-22(14-24(13-21)30(18)37-16-28(2,31)29(32,33)17-38-30)26(34)36-15-25-6-7-35-27(39-25)23-10-19-4-3-5-20(9-19)11-23/h18-25,27H,3-17H2,1-2H3
InChIKeyPGMZURXFMXVKOU-UHFFFAOYSA-N
MW558.68 g/mol
LogP6.06
Rot. Bonds4

About [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-4-yl]methyl 5,5,6-trifluoro-6,7'-dimethylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate

[2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-4-yl]methyl 5,5,6-trifluoro-6,7'-dimethylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate (PubChem CID 166738433) has the molecular formula C30H45F3O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-4-yl]methyl 5,5,6-trifluoro-6,7'-dimethylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate.

Molecular Properties

Compound Name[2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-4-yl]methyl 5,5,6-trifluoro-6,7'-dimethylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate
PubChem CID166738433
Molecular FormulaC30H45F3O6
Molecular Weight558.68 g/mol
Exact Mass558.32
IUPAC Name[2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-4-yl]methyl 5,5,6-trifluoro-6,7'-dimethylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate
SMILESCC1CC2CC(C(=O)OCC3CCOC(C4CC5CCCC(C5)C4)O3)CC(C2)C12OCC(C)(F)C(F)(F)CO2
InChIInChI=1S/C30H45F3O6/c1-18-8-21-12-22(14-24(13-21)30(18)37-16-28(2,31)29(32,33)17-38-30)26(34)36-15-25-6-7-35-27(39-25)23-10-19-4-3-5-20(9-19)11-23/h18-25,27H,3-17H2,1-2H3
InChIKeyPGMZURXFMXVKOU-UHFFFAOYSA-N
XLogP6.06
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-4-yl]methyl 5,5,6-trifluoro-6,7'-dimethylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-4-yl]methyl 5,5,6-trifluoro-6,7'-dimethylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate?
The IUPAC name of [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-4-yl]methyl 5,5,6-trifluoro-6,7'-dimethylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate (CID 166738433) is [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-4-yl]methyl 5,5,6-trifluoro-6,7'-dimethylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate.
What is the SMILES notation for [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-4-yl]methyl 5,5,6-trifluoro-6,7'-dimethylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate?
The canonical SMILES for [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-4-yl]methyl 5,5,6-trifluoro-6,7'-dimethylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate is CC1CC2CC(C(=O)OCC3CCOC(C4CC5CCCC(C5)C4)O3)CC(C2)C12OCC(C)(F)C(F)(F)CO2.
What is the InChIKey of [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-4-yl]methyl 5,5,6-trifluoro-6,7'-dimethylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate?
The InChIKey is PGMZURXFMXVKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45F3O6/c1-18-8-21-12-22(14-24(13-21)30(18)37-16-28(2,31)29(32,33)17-38-30)26(34)36-15-25-6-7-35-27(39-25)23-10-19-4-3-5-20(9-19)11-23/h18-25,27H,3-17H2,1-2H3.
What are the key properties of [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-4-yl]methyl 5,5,6-trifluoro-6,7'-dimethylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate?
[2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-4-yl]methyl 5,5,6-trifluoro-6,7'-dimethylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate has a molecular weight of 558.68 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-4-yl]methyl 5,5,6-trifluoro-6,7'-dimethylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate is sourced from PubChem (CID 166738433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).