(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]

C13H15BrO2 — CID 22525560

IUPAC(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]
SMILESBr[C@@]12C[C@@H]3[C@@H]4C[C@H]5[C@@H]3[C@@H]1C1(OCCO1)[C@H]5[C@H]42
InChIInChI=1S/C13H15BrO2/c14-12-4-7-5-3-6-8(7)11(12)13(10(6)9(5)12)15-1-2-16-13/h5-11H,1-4H2/t5-,6-,7+,8-,9-,10+,11-,12+/m0/s1
InChIKeyNLSPDGFHTAWCDB-YZXKAZTKSA-N
MW283.17 g/mol
LogP2.02
Rot. Bonds

About (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]

(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] (PubChem CID 22525560) has the molecular formula C13H15BrO2 and a molecular weight of 283.17 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID22525560
Molecular FormulaC13H15BrO2
Molecular Weight283.17 g/mol
Exact Mass282.03
IUPAC Name(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]
SMILESBr[C@@]12C[C@@H]3[C@@H]4C[C@H]5[C@@H]3[C@@H]1C1(OCCO1)[C@H]5[C@H]42
InChIInChI=1S/C13H15BrO2/c14-12-4-7-5-3-6-8(7)11(12)13(10(6)9(5)12)15-1-2-16-13/h5-11H,1-4H2/t5-,6-,7+,8-,9-,10+,11-,12+/m0/s1
InChIKeyNLSPDGFHTAWCDB-YZXKAZTKSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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] with MolForge

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Related Compounds

(1R,2S,3S,5S,6S,8R,9R,10R)-1,7,7-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecane
CID 124732167
(1'R,2'R,3'S,5'R,6'R,8'R,9'S,10'R,11'R,12'R)-spiro[1,3-dioxolane-2,7'-hexacyclo[6.5.0.02,6.03,11.05,10.09,12]tridecane]-1'-ol
CID 10729106
(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,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'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
(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
(1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 98044415
(1R,2S,3S,5R,6S,8S,9R,10R)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99769752
(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
(1R,2S,3S,5S,6S,8S,9R,10S)-4,4-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecane
CID 124764003
(1'R,2R,2'R,3'S,5'S,6'S,7'S,9'R,10'S)-spiro[oxirane-2,8'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]
CID 124710793
(1'S,2'R,4'S,6'S)-3',3'-dibromospiro[1,3-dioxolane-2,7'-tricyclo[4.2.0.02,4]octane]
CID 135037744

Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is Br[C@@]12C[C@@H]3[C@@H]4C[C@H]5[C@@H]3[C@@H]1C1(OCCO1)[C@H]5[C@H]42.
What is the InChIKey of (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]?
The InChIKey is NLSPDGFHTAWCDB-YZXKAZTKSA-N. The full InChI is InChI=1S/C13H15BrO2/c14-12-4-7-5-3-6-8(7)11(12)13(10(6)9(5)12)15-1-2-16-13/h5-11H,1-4H2/t5-,6-,7+,8-,9-,10+,11-,12+/m0/s1.
What are the key properties of (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]?
(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] has a molecular weight of 283.17 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 22525560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).