(3aS,7aS)-4-bromospiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclopentane]

C11H13BrO2 — CID 11054298

IUPAC(3aS,7aS)-4-bromospiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclopentane]
SMILESBrC1=CC=C[C@@H]2OC3(CCCC3)O[C@H]12
InChIInChI=1S/C11H13BrO2/c12-8-4-3-5-9-10(8)14-11(13-9)6-1-2-7-11/h3-5,9-10H,1-2,6-7H2/t9-,10+/m0/s1
InChIKeyKGCHRMDWIZWLRM-VHSXEESVSA-N
MW257.13 g/mol
LogP2.89
Rot. Bonds

About (3aS,7aS)-4-bromospiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclopentane]

(3aS,7aS)-4-bromospiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclopentane] (PubChem CID 11054298) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is (3aS,7aS)-4-bromospiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclopentane].

Molecular Properties

Compound Name(3aS,7aS)-4-bromospiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclopentane]
PubChem CID11054298
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name(3aS,7aS)-4-bromospiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclopentane]
SMILESBrC1=CC=C[C@@H]2OC3(CCCC3)O[C@H]12
InChIInChI=1S/C11H13BrO2/c12-8-4-3-5-9-10(8)14-11(13-9)6-1-2-7-11/h3-5,9-10H,1-2,6-7H2/t9-,10+/m0/s1
InChIKeyKGCHRMDWIZWLRM-VHSXEESVSA-N
XLogP2.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-4-bromospiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclopentane]?
The IUPAC name of (3aS,7aS)-4-bromospiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclopentane] (CID 11054298) is (3aS,7aS)-4-bromospiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclopentane].
What is the SMILES notation for (3aS,7aS)-4-bromospiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclopentane]?
The canonical SMILES for (3aS,7aS)-4-bromospiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclopentane] is BrC1=CC=C[C@@H]2OC3(CCCC3)O[C@H]12.
What is the InChIKey of (3aS,7aS)-4-bromospiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclopentane]?
The InChIKey is KGCHRMDWIZWLRM-VHSXEESVSA-N. The full InChI is InChI=1S/C11H13BrO2/c12-8-4-3-5-9-10(8)14-11(13-9)6-1-2-7-11/h3-5,9-10H,1-2,6-7H2/t9-,10+/m0/s1.
What are the key properties of (3aS,7aS)-4-bromospiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclopentane]?
(3aS,7aS)-4-bromospiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclopentane] has a molecular weight of 257.13 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-4-bromospiro[3a,7a-dihydro-1,3-benzodioxole-2,1'-cyclopentane] is sourced from PubChem (CID 11054298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).