(1R,4S,5R)-5-[(2-bromophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one

C17H21BrO3 — CID 172571453

IUPAC(1R,4S,5R)-5-[(2-bromophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
SMILESCC(C)[C@]12C[C@@H](OCc3ccccc3Br)[C@](C)(CC1=O)O2
InChIInChI=1S/C17H21BrO3/c1-11(2)17-9-15(16(3,21-17)8-14(17)19)20-10-12-6-4-5-7-13(12)18/h4-7,11,15H,8-10H2,1-3H3/t15-,16+,17-/m1/s1
InChIKeyKDVHHOMTMCWTDI-IXDOHACOSA-N
MW353.26 g/mol
LogP3.88
Rot. Bonds4

About (1R,4S,5R)-5-[(2-bromophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one

(1R,4S,5R)-5-[(2-bromophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one (PubChem CID 172571453) has the molecular formula C17H21BrO3 and a molecular weight of 353.26 g/mol. Its IUPAC name is (1R,4S,5R)-5-[(2-bromophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4S,5R)-5-[(2-bromophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
PubChem CID172571453
Molecular FormulaC17H21BrO3
Molecular Weight353.26 g/mol
Exact Mass352.07
IUPAC Name(1R,4S,5R)-5-[(2-bromophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
SMILESCC(C)[C@]12C[C@@H](OCc3ccccc3Br)[C@](C)(CC1=O)O2
InChIInChI=1S/C17H21BrO3/c1-11(2)17-9-15(16(3,21-17)8-14(17)19)20-10-12-6-4-5-7-13(12)18/h4-7,11,15H,8-10H2,1-3H3/t15-,16+,17-/m1/s1
InChIKeyKDVHHOMTMCWTDI-IXDOHACOSA-N
XLogP3.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-5-[(2-bromophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4S,5R)-5-[(2-bromophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one (CID 172571453) is (1R,4S,5R)-5-[(2-bromophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4S,5R)-5-[(2-bromophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4S,5R)-5-[(2-bromophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one is CC(C)[C@]12C[C@@H](OCc3ccccc3Br)[C@](C)(CC1=O)O2.
What is the InChIKey of (1R,4S,5R)-5-[(2-bromophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
The InChIKey is KDVHHOMTMCWTDI-IXDOHACOSA-N. The full InChI is InChI=1S/C17H21BrO3/c1-11(2)17-9-15(16(3,21-17)8-14(17)19)20-10-12-6-4-5-7-13(12)18/h4-7,11,15H,8-10H2,1-3H3/t15-,16+,17-/m1/s1.
What are the key properties of (1R,4S,5R)-5-[(2-bromophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
(1R,4S,5R)-5-[(2-bromophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one has a molecular weight of 353.26 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-5-[(2-bromophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 172571453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).