(4S,5R)-4-benzyl-5-methyl-2-phenyl-5-(trideuteriomethyl)-3-oxatricyclo[4.2.0.02,4]octane

C22H24O — CID 102565642

IUPAC(4S,5R)-4-benzyl-5-methyl-2-phenyl-5-(trideuteriomethyl)-3-oxatricyclo[4.2.0.02,4]octane
SMILES[2H]C([2H])([2H])[C@]1(C)C2CCC2C2(c3ccccc3)O[C@]21Cc1ccccc1
InChIInChI=1S/C22H24O/c1-20(2)18-13-14-19(18)22(17-11-7-4-8-12-17)21(20,23-22)15-16-9-5-3-6-10-16/h3-12,18-19H,13-15H2,1-2H3/t18?,19?,21-,22?/m0/s1/i1D3/t18?,19?,20-,21-,22?
InChIKeyVYVHUHVDCLKXML-HUHGOEDKSA-N
MW307.45 g/mol
LogP4.96
Rot. Bonds4

About (4S,5R)-4-benzyl-5-methyl-2-phenyl-5-(trideuteriomethyl)-3-oxatricyclo[4.2.0.02,4]octane

(4S,5R)-4-benzyl-5-methyl-2-phenyl-5-(trideuteriomethyl)-3-oxatricyclo[4.2.0.02,4]octane (PubChem CID 102565642) has the molecular formula C22H24O and a molecular weight of 307.45 g/mol. Its IUPAC name is (4S,5R)-4-benzyl-5-methyl-2-phenyl-5-(trideuteriomethyl)-3-oxatricyclo[4.2.0.02,4]octane.

Molecular Properties

Compound Name(4S,5R)-4-benzyl-5-methyl-2-phenyl-5-(trideuteriomethyl)-3-oxatricyclo[4.2.0.02,4]octane
PubChem CID102565642
Molecular FormulaC22H24O
Molecular Weight307.45 g/mol
Exact Mass307.20
IUPAC Name(4S,5R)-4-benzyl-5-methyl-2-phenyl-5-(trideuteriomethyl)-3-oxatricyclo[4.2.0.02,4]octane
SMILES[2H]C([2H])([2H])[C@]1(C)C2CCC2C2(c3ccccc3)O[C@]21Cc1ccccc1
InChIInChI=1S/C22H24O/c1-20(2)18-13-14-19(18)22(17-11-7-4-8-12-17)21(20,23-22)15-16-9-5-3-6-10-16/h3-12,18-19H,13-15H2,1-2H3/t18?,19?,21-,22?/m0/s1/i1D3/t18?,19?,20-,21-,22?
InChIKeyVYVHUHVDCLKXML-HUHGOEDKSA-N
XLogP4.96
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.45
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 94037145
1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane
CID 141419517
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CID 24861877
1-benzyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane
CID 166504835
[(1S,2R)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475475
[(1S,2S)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475476
(3S)-3-benzyl-2-(cyclopropylmethyl)-3-methyl-1,4,2-dioxazolidine
CID 90934999
3-benzyl-2,2,5,5-tetramethyloxolan-3-ol
CID 79928120
2,2-dibenzyl-3,4-dimethyloxetan-3-amine
CID 169032077
(5S)-5-benzyl-2,2,5-trimethylimidazolidin-4-one
CID 59884024

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-benzyl-5-methyl-2-phenyl-5-(trideuteriomethyl)-3-oxatricyclo[4.2.0.02,4]octane?
The IUPAC name of (4S,5R)-4-benzyl-5-methyl-2-phenyl-5-(trideuteriomethyl)-3-oxatricyclo[4.2.0.02,4]octane (CID 102565642) is (4S,5R)-4-benzyl-5-methyl-2-phenyl-5-(trideuteriomethyl)-3-oxatricyclo[4.2.0.02,4]octane.
What is the SMILES notation for (4S,5R)-4-benzyl-5-methyl-2-phenyl-5-(trideuteriomethyl)-3-oxatricyclo[4.2.0.02,4]octane?
The canonical SMILES for (4S,5R)-4-benzyl-5-methyl-2-phenyl-5-(trideuteriomethyl)-3-oxatricyclo[4.2.0.02,4]octane is [2H]C([2H])([2H])[C@]1(C)C2CCC2C2(c3ccccc3)O[C@]21Cc1ccccc1.
What is the InChIKey of (4S,5R)-4-benzyl-5-methyl-2-phenyl-5-(trideuteriomethyl)-3-oxatricyclo[4.2.0.02,4]octane?
The InChIKey is VYVHUHVDCLKXML-HUHGOEDKSA-N. The full InChI is InChI=1S/C22H24O/c1-20(2)18-13-14-19(18)22(17-11-7-4-8-12-17)21(20,23-22)15-16-9-5-3-6-10-16/h3-12,18-19H,13-15H2,1-2H3/t18?,19?,21-,22?/m0/s1/i1D3/t18?,19?,20-,21-,22?.
What are the key properties of (4S,5R)-4-benzyl-5-methyl-2-phenyl-5-(trideuteriomethyl)-3-oxatricyclo[4.2.0.02,4]octane?
(4S,5R)-4-benzyl-5-methyl-2-phenyl-5-(trideuteriomethyl)-3-oxatricyclo[4.2.0.02,4]octane has a molecular weight of 307.45 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-benzyl-5-methyl-2-phenyl-5-(trideuteriomethyl)-3-oxatricyclo[4.2.0.02,4]octane is sourced from PubChem (CID 102565642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).