ethyl 1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylate

C14H15BrO4 — CID 90482652

IUPACethyl 1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylate
SMILESCCOC(=O)C12C3C4C1C1C2C3C1(Br)C41OCCO1
InChIInChI=1S/C14H15BrO4/c1-2-17-11(16)12-5-8-6(12)10-7(12)9(5)13(8,15)14(10)18-3-4-19-14/h5-10H,2-4H2,1H3
InChIKeyBBEXDNJULWVKLO-UHFFFAOYSA-N
MW327.17 g/mol
LogP1.18
Rot. Bonds2

About ethyl 1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylate

ethyl 1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylate (PubChem CID 90482652) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol. Its IUPAC name is ethyl 1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylate.

Molecular Properties

Compound Nameethyl 1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylate
PubChem CID90482652
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Nameethyl 1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylate
SMILESCCOC(=O)C12C3C4C1C1C2C3C1(Br)C41OCCO1
InChIInChI=1S/C14H15BrO4/c1-2-17-11(16)12-5-8-6(12)10-7(12)9(5)13(8,15)14(10)18-3-4-19-14/h5-10H,2-4H2,1H3
InChIKeyBBEXDNJULWVKLO-UHFFFAOYSA-N
XLogP1.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid
CID 98509723
(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid
CID 7095920
ethyl N-[(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]carbamate
CID 11878107
CID 124836858
CID 124836858
CID 98480064
CID 98480064
ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate
CID 139462864
ethyl 8-ethoxy-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 129073640
ethyl 8-methyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
CID 171935283
2-bromo-2-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 139621481
ethyl 3-aminobicyclo[1.1.1]pentane-1-carboxylate
CID 122237424
ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762
ethyl 2-(trifluoromethyl)oxetane-2-carboxylate
CID 90345789

Frequently Asked Questions

What is the IUPAC name of ethyl 1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylate?
The IUPAC name of ethyl 1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylate (CID 90482652) is ethyl 1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylate.
What is the SMILES notation for ethyl 1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylate?
The canonical SMILES for ethyl 1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylate is CCOC(=O)C12C3C4C1C1C2C3C1(Br)C41OCCO1.
What is the InChIKey of ethyl 1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylate?
The InChIKey is BBEXDNJULWVKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO4/c1-2-17-11(16)12-5-8-6(12)10-7(12)9(5)13(8,15)14(10)18-3-4-19-14/h5-10H,2-4H2,1H3.
What are the key properties of ethyl 1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylate?
ethyl 1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylate has a molecular weight of 327.17 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylate is sourced from PubChem (CID 90482652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).