(6S)-8-bromo-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine

C15H21BrO — CID 5326148

IUPAC(6S)-8-bromo-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine
SMILESCc1cc2c(cc1Br)[C@@H](C)CCCC(C)(C)O2
InChIInChI=1S/C15H21BrO/c1-10-6-5-7-15(3,4)17-14-8-11(2)13(16)9-12(10)14/h8-10H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyGXSOTJBZLAPRRE-JTQLQIEISA-N
MW297.24 g/mol
LogP5.20
Rot. Bonds

About (6S)-8-bromo-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine

(6S)-8-bromo-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine (PubChem CID 5326148) has the molecular formula C15H21BrO and a molecular weight of 297.24 g/mol. Its IUPAC name is (6S)-8-bromo-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine.

Molecular Properties

Compound Name(6S)-8-bromo-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine
PubChem CID5326148
Molecular FormulaC15H21BrO
Molecular Weight297.24 g/mol
Exact Mass296.08
IUPAC Name(6S)-8-bromo-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine
SMILESCc1cc2c(cc1Br)[C@@H](C)CCCC(C)(C)O2
InChIInChI=1S/C15H21BrO/c1-10-6-5-7-15(3,4)17-14-8-11(2)13(16)9-12(10)14/h8-10H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyGXSOTJBZLAPRRE-JTQLQIEISA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.24
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6S)-8-bromo-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine?
The IUPAC name of (6S)-8-bromo-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine (CID 5326148) is (6S)-8-bromo-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine.
What is the SMILES notation for (6S)-8-bromo-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine?
The canonical SMILES for (6S)-8-bromo-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine is Cc1cc2c(cc1Br)[C@@H](C)CCCC(C)(C)O2.
What is the InChIKey of (6S)-8-bromo-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine?
The InChIKey is GXSOTJBZLAPRRE-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21BrO/c1-10-6-5-7-15(3,4)17-14-8-11(2)13(16)9-12(10)14/h8-10H,5-7H2,1-4H3/t10-/m0/s1.
What are the key properties of (6S)-8-bromo-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine?
(6S)-8-bromo-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine has a molecular weight of 297.24 g/mol, XLogP of 5.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-bromo-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine is sourced from PubChem (CID 5326148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).