(2'S,3'R,6'S,7'R)-4'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]

C11H11BrO2 — CID 98554868

IUPAC(2'S,3'R,6'S,7'R)-4'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]
SMILESBrC12C3[C@@H]4C5[C@@H]3[C@@H]1C([C@@H]42)C51OCCO1
InChIInChI=1S/C11H11BrO2/c12-10-5-3-6-4(5)8(10)9(7(3)10)11(6)13-1-2-14-11/h3-9H,1-2H2/t3-,4-,5?,6?,7-,8-,9?,10?/m1/s1
InChIKeyUXIMUUDQGPJUPI-FXLDLFBQSA-N
MW255.11 g/mol
LogP1.24
Rot. Bonds

About (2'S,3'R,6'S,7'R)-4'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]

(2'S,3'R,6'S,7'R)-4'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane] (PubChem CID 98554868) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is (2'S,3'R,6'S,7'R)-4'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane].

Molecular Properties

Compound Name(2'S,3'R,6'S,7'R)-4'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]
PubChem CID98554868
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name(2'S,3'R,6'S,7'R)-4'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]
SMILESBrC12C3[C@@H]4C5[C@@H]3[C@@H]1C([C@@H]42)C51OCCO1
InChIInChI=1S/C11H11BrO2/c12-10-5-3-6-4(5)8(10)9(7(3)10)11(6)13-1-2-14-11/h3-9H,1-2H2/t3-,4-,5?,6?,7-,8-,9?,10?/m1/s1
InChIKeyUXIMUUDQGPJUPI-FXLDLFBQSA-N
XLogP1.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2'S,3'R,6'S,7'R)-4'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane] with MolForge

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Related Compounds

CID 129431522
CID 129431522
12'-methylidenespiro[1,3-dioxolane-2,7'-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane]
CID 10060885
(1'R,2'R,3'S,4'S,5'S,6'R,7'S,8'R,9'R)-spiro[1,3-dioxolane-2,10'-pentacyclo[5.3.0.02,5.03,9.04,8]decane]-6'-ol
CID 124784892
(1'S,2'S,3'S,5'S,6'R,7'R,8'S,9'S,10'S)-7'-bromospiro[1,3-dioxolane-2,4'-pentacyclo[6.3.0.02,6.03,10.05,9]undecane]
CID 129434303
(1'R,2'S,3'S,5'S,6'R,8'R,9'R,10'R)-1'-bromospiro[1,3-dioxolane-2,7'-pentacyclo[6.3.0.02,6.03,10.05,9]undecane]
CID 22525560
CID 98126640
CID 98126640
2',5'-Dibromo-1',2',3',3'a,4',5',6'a-octahydrodispiro[(1,3)-dioxolane-2,3'-pentalene-6',2''-(1,3)-dioxolane]
CID 4074565
(1'R,5'S,6'S,7'S,8'S,9'R,10'S)-8'-methylspiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-ol
CID 146029301
(1'R,2'R,3'S,5'S,6'S,7'R,9'S,10'S)-spiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one
CID 98083900
(1'S,2'R,3'R,5'S,6'S,7'R,9'R,10'R)-spiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one
CID 99722786
(2R,3S,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
CID 99725829
(1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid
CID 124725067

Frequently Asked Questions

What is the IUPAC name of (2'S,3'R,6'S,7'R)-4'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]?
The IUPAC name of (2'S,3'R,6'S,7'R)-4'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane] (CID 98554868) is (2'S,3'R,6'S,7'R)-4'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane].
What is the SMILES notation for (2'S,3'R,6'S,7'R)-4'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]?
The canonical SMILES for (2'S,3'R,6'S,7'R)-4'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane] is BrC12C3[C@@H]4C5[C@@H]3[C@@H]1C([C@@H]42)C51OCCO1.
What is the InChIKey of (2'S,3'R,6'S,7'R)-4'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]?
The InChIKey is UXIMUUDQGPJUPI-FXLDLFBQSA-N. The full InChI is InChI=1S/C11H11BrO2/c12-10-5-3-6-4(5)8(10)9(7(3)10)11(6)13-1-2-14-11/h3-9H,1-2H2/t3-,4-,5?,6?,7-,8-,9?,10?/m1/s1.
What are the key properties of (2'S,3'R,6'S,7'R)-4'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]?
(2'S,3'R,6'S,7'R)-4'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane] has a molecular weight of 255.11 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3'R,6'S,7'R)-4'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane] is sourced from PubChem (CID 98554868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).