(1aS,7bS)-6-bromo-2,2-bis(methoxymethyl)-1a,7b-dihydrooxireno[2,3-c]chromene

C13H15BrO4 — CID 10710413

IUPAC(1aS,7bS)-6-bromo-2,2-bis(methoxymethyl)-1a,7b-dihydrooxireno[2,3-c]chromene
SMILESCOCC1(COC)Oc2ccc(Br)cc2[C@@H]2O[C@@H]21
InChIInChI=1S/C13H15BrO4/c1-15-6-13(7-16-2)12-11(17-12)9-5-8(14)3-4-10(9)18-13/h3-5,11-12H,6-7H2,1-2H3/t11-,12-/m0/s1
InChIKeyNZVVXTBYQMOKAD-RYUDHWBXSA-N
MW315.16 g/mol
LogP2.31
Rot. Bonds4

About (1aS,7bS)-6-bromo-2,2-bis(methoxymethyl)-1a,7b-dihydrooxireno[2,3-c]chromene

(1aS,7bS)-6-bromo-2,2-bis(methoxymethyl)-1a,7b-dihydrooxireno[2,3-c]chromene (PubChem CID 10710413) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is (1aS,7bS)-6-bromo-2,2-bis(methoxymethyl)-1a,7b-dihydrooxireno[2,3-c]chromene.

Molecular Properties

Compound Name(1aS,7bS)-6-bromo-2,2-bis(methoxymethyl)-1a,7b-dihydrooxireno[2,3-c]chromene
PubChem CID10710413
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name(1aS,7bS)-6-bromo-2,2-bis(methoxymethyl)-1a,7b-dihydrooxireno[2,3-c]chromene
SMILESCOCC1(COC)Oc2ccc(Br)cc2[C@@H]2O[C@@H]21
InChIInChI=1S/C13H15BrO4/c1-15-6-13(7-16-2)12-11(17-12)9-5-8(14)3-4-10(9)18-13/h3-5,11-12H,6-7H2,1-2H3/t11-,12-/m0/s1
InChIKeyNZVVXTBYQMOKAD-RYUDHWBXSA-N
XLogP2.31
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1aS,7bS)-6-bromo-2,2-bis(methoxymethyl)-1a,7b-dihydrooxireno[2,3-c]chromene?
The IUPAC name of (1aS,7bS)-6-bromo-2,2-bis(methoxymethyl)-1a,7b-dihydrooxireno[2,3-c]chromene (CID 10710413) is (1aS,7bS)-6-bromo-2,2-bis(methoxymethyl)-1a,7b-dihydrooxireno[2,3-c]chromene.
What is the SMILES notation for (1aS,7bS)-6-bromo-2,2-bis(methoxymethyl)-1a,7b-dihydrooxireno[2,3-c]chromene?
The canonical SMILES for (1aS,7bS)-6-bromo-2,2-bis(methoxymethyl)-1a,7b-dihydrooxireno[2,3-c]chromene is COCC1(COC)Oc2ccc(Br)cc2[C@@H]2O[C@@H]21.
What is the InChIKey of (1aS,7bS)-6-bromo-2,2-bis(methoxymethyl)-1a,7b-dihydrooxireno[2,3-c]chromene?
The InChIKey is NZVVXTBYQMOKAD-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-15-6-13(7-16-2)12-11(17-12)9-5-8(14)3-4-10(9)18-13/h3-5,11-12H,6-7H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (1aS,7bS)-6-bromo-2,2-bis(methoxymethyl)-1a,7b-dihydrooxireno[2,3-c]chromene?
(1aS,7bS)-6-bromo-2,2-bis(methoxymethyl)-1a,7b-dihydrooxireno[2,3-c]chromene has a molecular weight of 315.16 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7bS)-6-bromo-2,2-bis(methoxymethyl)-1a,7b-dihydrooxireno[2,3-c]chromene is sourced from PubChem (CID 10710413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).