(1S,4S,5R)-4-[(R)-bromo(phenyl)methyl]-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one

C17H21BrO2 — CID 11868358

IUPAC(1S,4S,5R)-4-[(R)-bromo(phenyl)methyl]-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)O[C@@H]2[C@H](Br)c1ccccc1
InChIInChI=1S/C17H21BrO2/c1-16(2)12-9-10-17(16,3)15(19)20-14(12)13(18)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13+,14-,17+/m0/s1
InChIKeyQYWCYKSLJQCHDH-QDEZUTFSSA-N
MW337.26 g/mol
LogP4.49
Rot. Bonds2

About (1S,4S,5R)-4-[(R)-bromo(phenyl)methyl]-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one

(1S,4S,5R)-4-[(R)-bromo(phenyl)methyl]-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one (PubChem CID 11868358) has the molecular formula C17H21BrO2 and a molecular weight of 337.26 g/mol. Its IUPAC name is (1S,4S,5R)-4-[(R)-bromo(phenyl)methyl]-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1S,4S,5R)-4-[(R)-bromo(phenyl)methyl]-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
PubChem CID11868358
Molecular FormulaC17H21BrO2
Molecular Weight337.26 g/mol
Exact Mass336.07
IUPAC Name(1S,4S,5R)-4-[(R)-bromo(phenyl)methyl]-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)O[C@@H]2[C@H](Br)c1ccccc1
InChIInChI=1S/C17H21BrO2/c1-16(2)12-9-10-17(16,3)15(19)20-14(12)13(18)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13+,14-,17+/m0/s1
InChIKeyQYWCYKSLJQCHDH-QDEZUTFSSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,4S,5R)-4-[(R)-bromo(phenyl)methyl]-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1S,4S,5R)-4-[(R)-bromo(phenyl)methyl]-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one (CID 11868358) is (1S,4S,5R)-4-[(R)-bromo(phenyl)methyl]-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1S,4S,5R)-4-[(R)-bromo(phenyl)methyl]-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1S,4S,5R)-4-[(R)-bromo(phenyl)methyl]-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one is CC1(C)[C@H]2CC[C@]1(C)C(=O)O[C@@H]2[C@H](Br)c1ccccc1.
What is the InChIKey of (1S,4S,5R)-4-[(R)-bromo(phenyl)methyl]-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is QYWCYKSLJQCHDH-QDEZUTFSSA-N. The full InChI is InChI=1S/C17H21BrO2/c1-16(2)12-9-10-17(16,3)15(19)20-14(12)13(18)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13+,14-,17+/m0/s1.
What are the key properties of (1S,4S,5R)-4-[(R)-bromo(phenyl)methyl]-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
(1S,4S,5R)-4-[(R)-bromo(phenyl)methyl]-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 337.26 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-4-[(R)-bromo(phenyl)methyl]-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 11868358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).