(2S,4aS,9aS)-2,7-dibromo-4a-(bromomethyl)-1,1-dimethyl-3,4,9,9a-tetrahydro-2H-xanthene

C16H19Br3O — CID 14394142

IUPAC(2S,4aS,9aS)-2,7-dibromo-4a-(bromomethyl)-1,1-dimethyl-3,4,9,9a-tetrahydro-2H-xanthene
SMILESCC1(C)[C@@H](Br)CC[C@]2(CBr)Oc3ccc(Br)cc3C[C@@H]12
InChIInChI=1S/C16H19Br3O/c1-15(2)13-8-10-7-11(18)3-4-12(10)20-16(13,9-17)6-5-14(15)19/h3-4,7,13-14H,5-6,8-9H2,1-2H3/t13-,14-,16+/m0/s1
InChIKeyVHIWRGQDBRDIMI-OFQRWUPVSA-N
MW467.04 g/mol
LogP5.72
Rot. Bonds1

About (2S,4aS,9aS)-2,7-dibromo-4a-(bromomethyl)-1,1-dimethyl-3,4,9,9a-tetrahydro-2H-xanthene

(2S,4aS,9aS)-2,7-dibromo-4a-(bromomethyl)-1,1-dimethyl-3,4,9,9a-tetrahydro-2H-xanthene (PubChem CID 14394142) has the molecular formula C16H19Br3O and a molecular weight of 467.04 g/mol. Its IUPAC name is (2S,4aS,9aS)-2,7-dibromo-4a-(bromomethyl)-1,1-dimethyl-3,4,9,9a-tetrahydro-2H-xanthene.

Molecular Properties

Compound Name(2S,4aS,9aS)-2,7-dibromo-4a-(bromomethyl)-1,1-dimethyl-3,4,9,9a-tetrahydro-2H-xanthene
PubChem CID14394142
Molecular FormulaC16H19Br3O
Molecular Weight467.04 g/mol
Exact Mass463.90
IUPAC Name(2S,4aS,9aS)-2,7-dibromo-4a-(bromomethyl)-1,1-dimethyl-3,4,9,9a-tetrahydro-2H-xanthene
SMILESCC1(C)[C@@H](Br)CC[C@]2(CBr)Oc3ccc(Br)cc3C[C@@H]12
InChIInChI=1S/C16H19Br3O/c1-15(2)13-8-10-7-11(18)3-4-12(10)20-16(13,9-17)6-5-14(15)19/h3-4,7,13-14H,5-6,8-9H2,1-2H3/t13-,14-,16+/m0/s1
InChIKeyVHIWRGQDBRDIMI-OFQRWUPVSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.04
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,9aS)-2,7-dibromo-4a-(bromomethyl)-1,1-dimethyl-3,4,9,9a-tetrahydro-2H-xanthene?
The IUPAC name of (2S,4aS,9aS)-2,7-dibromo-4a-(bromomethyl)-1,1-dimethyl-3,4,9,9a-tetrahydro-2H-xanthene (CID 14394142) is (2S,4aS,9aS)-2,7-dibromo-4a-(bromomethyl)-1,1-dimethyl-3,4,9,9a-tetrahydro-2H-xanthene.
What is the SMILES notation for (2S,4aS,9aS)-2,7-dibromo-4a-(bromomethyl)-1,1-dimethyl-3,4,9,9a-tetrahydro-2H-xanthene?
The canonical SMILES for (2S,4aS,9aS)-2,7-dibromo-4a-(bromomethyl)-1,1-dimethyl-3,4,9,9a-tetrahydro-2H-xanthene is CC1(C)[C@@H](Br)CC[C@]2(CBr)Oc3ccc(Br)cc3C[C@@H]12.
What is the InChIKey of (2S,4aS,9aS)-2,7-dibromo-4a-(bromomethyl)-1,1-dimethyl-3,4,9,9a-tetrahydro-2H-xanthene?
The InChIKey is VHIWRGQDBRDIMI-OFQRWUPVSA-N. The full InChI is InChI=1S/C16H19Br3O/c1-15(2)13-8-10-7-11(18)3-4-12(10)20-16(13,9-17)6-5-14(15)19/h3-4,7,13-14H,5-6,8-9H2,1-2H3/t13-,14-,16+/m0/s1.
What are the key properties of (2S,4aS,9aS)-2,7-dibromo-4a-(bromomethyl)-1,1-dimethyl-3,4,9,9a-tetrahydro-2H-xanthene?
(2S,4aS,9aS)-2,7-dibromo-4a-(bromomethyl)-1,1-dimethyl-3,4,9,9a-tetrahydro-2H-xanthene has a molecular weight of 467.04 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,9aS)-2,7-dibromo-4a-(bromomethyl)-1,1-dimethyl-3,4,9,9a-tetrahydro-2H-xanthene is sourced from PubChem (CID 14394142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).