(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]

C13H15BrO2 — CID 129434303

IUPAC(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]
SMILESBr[C@H]1[C@@H]2[C@H]3[C@@H]4C[C@H]5[C@H]([C@@H]14)[C@@H]2C1(OCCO1)[C@@H]53
InChIInChI=1S/C13H15BrO2/c14-12-8-4-3-5-7(8)11-9(12)6(4)10(5)13(11)15-1-2-16-13/h4-12H,1-3H2/t4-,5-,6+,7+,8-,9+,10-,11-,12+/m0/s1
InChIKeyHILLUENWWQLNLX-SNFDUSJGSA-N
MW283.17 g/mol
LogP1.88
Rot. Bonds

About (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]

(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] (PubChem CID 129434303) has the molecular formula C13H15BrO2 and a molecular weight of 283.17 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID129434303
Molecular FormulaC13H15BrO2
Molecular Weight283.17 g/mol
Exact Mass282.03
IUPAC Name(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]
SMILESBr[C@H]1[C@@H]2[C@H]3[C@@H]4C[C@H]5[C@H]([C@@H]14)[C@@H]2C1(OCCO1)[C@@H]53
InChIInChI=1S/C13H15BrO2/c14-12-8-4-3-5-7(8)11-9(12)6(4)10(5)13(11)15-1-2-16-13/h4-12H,1-3H2/t4-,5-,6+,7+,8-,9+,10-,11-,12+/m0/s1
InChIKeyHILLUENWWQLNLX-SNFDUSJGSA-N
XLogP1.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
N-benzylspiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-amine
CID 15489265
(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
(2R,3S,5S,6S)-3,5-dibromotricyclo[2.2.1.02,6]heptane
CID 76763972
(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
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
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
CID 129431522
CID 129431522

Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is Br[C@H]1[C@@H]2[C@H]3[C@@H]4C[C@H]5[C@H]([C@@H]14)[C@@H]2C1(OCCO1)[C@@H]53.
What is the InChIKey of (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]?
The InChIKey is HILLUENWWQLNLX-SNFDUSJGSA-N. The full InChI is InChI=1S/C13H15BrO2/c14-12-8-4-3-5-7(8)11-9(12)6(4)10(5)13(11)15-1-2-16-13/h4-12H,1-3H2/t4-,5-,6+,7+,8-,9+,10-,11-,12+/m0/s1.
What are the key properties of (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]?
(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] has a molecular weight of 283.17 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 129434303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).