(3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane

C15H25Br2ClO — CID 44626954

IUPAC(3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane
SMILESCC1(C)O[C@@](C)([C@@H]2CC[C@@](C)(Cl)[C@H](Br)C2)CC[C@H]1Br
InChIInChI=1S/C15H25Br2ClO/c1-13(2)11(16)6-8-15(4,19-13)10-5-7-14(3,18)12(17)9-10/h10-12H,5-9H2,1-4H3/t10-,11-,12-,14-,15-/m1/s1
InChIKeyFIHHUYBIKUKVFD-URFZWBKFSA-N
MW416.63 g/mol
LogP5.66
Rot. Bonds1

About (3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane

(3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane (PubChem CID 44626954) has the molecular formula C15H25Br2ClO and a molecular weight of 416.63 g/mol. Its IUPAC name is (3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane.

Molecular Properties

Compound Name(3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane
PubChem CID44626954
Molecular FormulaC15H25Br2ClO
Molecular Weight416.63 g/mol
Exact Mass414.00
IUPAC Name(3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane
SMILESCC1(C)O[C@@](C)([C@@H]2CC[C@@](C)(Cl)[C@H](Br)C2)CC[C@H]1Br
InChIInChI=1S/C15H25Br2ClO/c1-13(2)11(16)6-8-15(4,19-13)10-5-7-14(3,18)12(17)9-10/h10-12H,5-9H2,1-4H3/t10-,11-,12-,14-,15-/m1/s1
InChIKeyFIHHUYBIKUKVFD-URFZWBKFSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 55.66
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 (3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane?
The IUPAC name of (3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane (CID 44626954) is (3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane.
What is the SMILES notation for (3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane?
The canonical SMILES for (3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane is CC1(C)O[C@@](C)([C@@H]2CC[C@@](C)(Cl)[C@H](Br)C2)CC[C@H]1Br.
What is the InChIKey of (3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane?
The InChIKey is FIHHUYBIKUKVFD-URFZWBKFSA-N. The full InChI is InChI=1S/C15H25Br2ClO/c1-13(2)11(16)6-8-15(4,19-13)10-5-7-14(3,18)12(17)9-10/h10-12H,5-9H2,1-4H3/t10-,11-,12-,14-,15-/m1/s1.
What are the key properties of (3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane?
(3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane has a molecular weight of 416.63 g/mol, XLogP of 5.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane is sourced from PubChem (CID 44626954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).