(2R,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-chromene

C17H21BrO — CID 53382344

IUPAC(2R,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-chromene
SMILESCC1=C2CC[C@@H](C)C[C@H]2O[C@@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C17H21BrO/c1-11-3-8-15-12(2)10-16(19-17(15)9-11)13-4-6-14(18)7-5-13/h4-7,11,16-17H,3,8-10H2,1-2H3/t11-,16-,17-/m1/s1
InChIKeyYGAQJEQKIKEZAR-SSKCKEOISA-N
MW321.26 g/mol
LogP5.42
Rot. Bonds1

About (2R,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-chromene

(2R,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-chromene (PubChem CID 53382344) has the molecular formula C17H21BrO and a molecular weight of 321.26 g/mol. Its IUPAC name is (2R,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-chromene.

Molecular Properties

Compound Name(2R,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-chromene
PubChem CID53382344
Molecular FormulaC17H21BrO
Molecular Weight321.26 g/mol
Exact Mass320.08
IUPAC Name(2R,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-chromene
SMILESCC1=C2CC[C@@H](C)C[C@H]2O[C@@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C17H21BrO/c1-11-3-8-15-12(2)10-16(19-17(15)9-11)13-4-6-14(18)7-5-13/h4-7,11,16-17H,3,8-10H2,1-2H3/t11-,16-,17-/m1/s1
InChIKeyYGAQJEQKIKEZAR-SSKCKEOISA-N
XLogP5.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.26
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-chromene?
The IUPAC name of (2R,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-chromene (CID 53382344) is (2R,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-chromene.
What is the SMILES notation for (2R,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-chromene?
The canonical SMILES for (2R,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-chromene is CC1=C2CC[C@@H](C)C[C@H]2O[C@@H](c2ccc(Br)cc2)C1.
What is the InChIKey of (2R,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-chromene?
The InChIKey is YGAQJEQKIKEZAR-SSKCKEOISA-N. The full InChI is InChI=1S/C17H21BrO/c1-11-3-8-15-12(2)10-16(19-17(15)9-11)13-4-6-14(18)7-5-13/h4-7,11,16-17H,3,8-10H2,1-2H3/t11-,16-,17-/m1/s1.
What are the key properties of (2R,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-chromene?
(2R,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-chromene has a molecular weight of 321.26 g/mol, XLogP of 5.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-chromene is sourced from PubChem (CID 53382344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).