(1'S,2'R,5'R,6'S,7'S)-4',4',7'-tribromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one

C13H13Br3O3 — CID 11026866

IUPAC(1'S,2'R,5'R,6'S,7'S)-4',4',7'-tribromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one
SMILESC[C@@H]1[C@@H]2[C@H](C(=O)C1(Br)Br)[C@@H]1C=C[C@@]2(Br)C12OCCO2
InChIInChI=1S/C13H13Br3O3/c1-6-9-8(10(17)12(6,15)16)7-2-3-11(9,14)13(7)18-4-5-19-13/h2-3,6-9H,4-5H2,1H3/t6-,7+,8-,9-,11+/m1/s1
InChIKeyDBOZFSSIWQHTEW-LALMQGGXSA-N
MW456.96 g/mol
LogP3.00
Rot. Bonds

About (1'S,2'R,5'R,6'S,7'S)-4',4',7'-tribromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one

(1'S,2'R,5'R,6'S,7'S)-4',4',7'-tribromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one (PubChem CID 11026866) has the molecular formula C13H13Br3O3 and a molecular weight of 456.96 g/mol. Its IUPAC name is (1'S,2'R,5'R,6'S,7'S)-4',4',7'-tribromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one.

Molecular Properties

Compound Name(1'S,2'R,5'R,6'S,7'S)-4',4',7'-tribromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one
PubChem CID11026866
Molecular FormulaC13H13Br3O3
Molecular Weight456.96 g/mol
Exact Mass453.84
IUPAC Name(1'S,2'R,5'R,6'S,7'S)-4',4',7'-tribromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one
SMILESC[C@@H]1[C@@H]2[C@H](C(=O)C1(Br)Br)[C@@H]1C=C[C@@]2(Br)C12OCCO2
InChIInChI=1S/C13H13Br3O3/c1-6-9-8(10(17)12(6,15)16)7-2-3-11(9,14)13(7)18-4-5-19-13/h2-3,6-9H,4-5H2,1H3/t6-,7+,8-,9-,11+/m1/s1
InChIKeyDBOZFSSIWQHTEW-LALMQGGXSA-N
XLogP3.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'S,2'R,5'R,6'S,7'S)-4',4',7'-tribromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,5'R,6'S,7'S)-4',4',7'-tribromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one?
The IUPAC name of (1'S,2'R,5'R,6'S,7'S)-4',4',7'-tribromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one (CID 11026866) is (1'S,2'R,5'R,6'S,7'S)-4',4',7'-tribromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one.
What is the SMILES notation for (1'S,2'R,5'R,6'S,7'S)-4',4',7'-tribromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one?
The canonical SMILES for (1'S,2'R,5'R,6'S,7'S)-4',4',7'-tribromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one is C[C@@H]1[C@@H]2[C@H](C(=O)C1(Br)Br)[C@@H]1C=C[C@@]2(Br)C12OCCO2.
What is the InChIKey of (1'S,2'R,5'R,6'S,7'S)-4',4',7'-tribromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one?
The InChIKey is DBOZFSSIWQHTEW-LALMQGGXSA-N. The full InChI is InChI=1S/C13H13Br3O3/c1-6-9-8(10(17)12(6,15)16)7-2-3-11(9,14)13(7)18-4-5-19-13/h2-3,6-9H,4-5H2,1H3/t6-,7+,8-,9-,11+/m1/s1.
What are the key properties of (1'S,2'R,5'R,6'S,7'S)-4',4',7'-tribromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one?
(1'S,2'R,5'R,6'S,7'S)-4',4',7'-tribromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one has a molecular weight of 456.96 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,5'R,6'S,7'S)-4',4',7'-tribromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one is sourced from PubChem (CID 11026866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).