(3aR,7S,7aR)-6'-bromospiro[4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-7,2'-4H-1,3-benzodioxine]-2-one

C14H13BrO5 — CID 10688564

IUPAC(3aR,7S,7aR)-6'-bromospiro[4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-7,2'-4H-1,3-benzodioxine]-2-one
SMILESO=C1O[C@@H]2[C@@H](CCC[C@@]23OCc2cc(Br)ccc2O3)O1
InChIInChI=1S/C14H13BrO5/c15-9-3-4-10-8(6-9)7-17-14(20-10)5-1-2-11-12(14)19-13(16)18-11/h3-4,6,11-12H,1-2,5,7H2/t11-,12-,14+/m1/s1
InChIKeyYGMLJUVSTXCCMA-BZPMIXESSA-N
MW341.16 g/mol
LogP3.14
Rot. Bonds

About (3aR,7S,7aR)-6'-bromospiro[4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-7,2'-4H-1,3-benzodioxine]-2-one

(3aR,7S,7aR)-6'-bromospiro[4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-7,2'-4H-1,3-benzodioxine]-2-one (PubChem CID 10688564) has the molecular formula C14H13BrO5 and a molecular weight of 341.16 g/mol. Its IUPAC name is (3aR,7S,7aR)-6'-bromospiro[4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-7,2'-4H-1,3-benzodioxine]-2-one.

Molecular Properties

Compound Name(3aR,7S,7aR)-6'-bromospiro[4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-7,2'-4H-1,3-benzodioxine]-2-one
PubChem CID10688564
Molecular FormulaC14H13BrO5
Molecular Weight341.16 g/mol
Exact Mass339.99
IUPAC Name(3aR,7S,7aR)-6'-bromospiro[4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-7,2'-4H-1,3-benzodioxine]-2-one
SMILESO=C1O[C@@H]2[C@@H](CCC[C@@]23OCc2cc(Br)ccc2O3)O1
InChIInChI=1S/C14H13BrO5/c15-9-3-4-10-8(6-9)7-17-14(20-10)5-1-2-11-12(14)19-13(16)18-11/h3-4,6,11-12H,1-2,5,7H2/t11-,12-,14+/m1/s1
InChIKeyYGMLJUVSTXCCMA-BZPMIXESSA-N
XLogP3.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,7S,7aR)-6'-bromospiro[4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-7,2'-4H-1,3-benzodioxine]-2-one with MolForge

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Related Compounds

6-bromo-3',3'-dimethylspiro[4H-1,3-benzodioxine-2,1'-cyclohexane]
CID 10710133
2-(6-bromo-2-methyl-4H-1,3-benzodioxin-2-yl)acetic acid
CID 115062931
7-bromospiro[3,4-dihydrochromene-2,1'-cyclohexane]
CID 164899375
(5aR,6aR,12aR,13aR)-2,10-dibromo-6,6-dimethyl-5a,6a,12,12a,13a,14-hexahydrochromeno[3,2-b]xanthen-13-one
CID 70621199
6-bromo-4'-propan-2-ylspiro[3H-chromene-2,1'-cycloheptane]-4-one
CID 114674282
7-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]
CID 10850583
7-bromo-4-cyclopentyl-5H-1,4-benzoxazepin-3-one
CID 53152591
(4aS,10S,10aS)-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione
CID 66831744
2-(6-bromo-4H-1,3-benzodioxin-2-yl)piperidine
CID 115062678
7-bromo-4-(cyclopropylmethyl)-5H-1,4-benzoxazepin-3-one
CID 71793840
2-(5-bromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylethanamine
CID 13458056
1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-methoxyphenyl)ethanone
CID 126473582

Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aR)-6'-bromospiro[4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-7,2'-4H-1,3-benzodioxine]-2-one?
The IUPAC name of (3aR,7S,7aR)-6'-bromospiro[4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-7,2'-4H-1,3-benzodioxine]-2-one (CID 10688564) is (3aR,7S,7aR)-6'-bromospiro[4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-7,2'-4H-1,3-benzodioxine]-2-one.
What is the SMILES notation for (3aR,7S,7aR)-6'-bromospiro[4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-7,2'-4H-1,3-benzodioxine]-2-one?
The canonical SMILES for (3aR,7S,7aR)-6'-bromospiro[4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-7,2'-4H-1,3-benzodioxine]-2-one is O=C1O[C@@H]2[C@@H](CCC[C@@]23OCc2cc(Br)ccc2O3)O1.
What is the InChIKey of (3aR,7S,7aR)-6'-bromospiro[4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-7,2'-4H-1,3-benzodioxine]-2-one?
The InChIKey is YGMLJUVSTXCCMA-BZPMIXESSA-N. The full InChI is InChI=1S/C14H13BrO5/c15-9-3-4-10-8(6-9)7-17-14(20-10)5-1-2-11-12(14)19-13(16)18-11/h3-4,6,11-12H,1-2,5,7H2/t11-,12-,14+/m1/s1.
What are the key properties of (3aR,7S,7aR)-6'-bromospiro[4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-7,2'-4H-1,3-benzodioxine]-2-one?
(3aR,7S,7aR)-6'-bromospiro[4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-7,2'-4H-1,3-benzodioxine]-2-one has a molecular weight of 341.16 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aR)-6'-bromospiro[4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-7,2'-4H-1,3-benzodioxine]-2-one is sourced from PubChem (CID 10688564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).