(E)-3-[(1S,5R,6S)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one

C22H22O2 — CID 132549132

IUPAC(E)-3-[(1S,5R,6S)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one
SMILESCC1(C)OC[C@@H]2[C@@H](c3ccccc3)[C@@]21/C=C/C(=O)c1ccccc1
InChIInChI=1S/C22H22O2/c1-21(2)22(14-13-19(23)16-9-5-3-6-10-16)18(15-24-21)20(22)17-11-7-4-8-12-17/h3-14,18,20H,15H2,1-2H3/b14-13+/t18-,20-,22-/m1/s1
InChIKeyBKAIJTIZKFLAPG-HSFLOCSSSA-N
MW318.42 g/mol
LogP4.63
Rot. Bonds4

About (E)-3-[(1S,5R,6S)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one

(E)-3-[(1S,5R,6S)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one (PubChem CID 132549132) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (E)-3-[(1S,5R,6S)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[(1S,5R,6S)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one
PubChem CID132549132
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name(E)-3-[(1S,5R,6S)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one
SMILESCC1(C)OC[C@@H]2[C@@H](c3ccccc3)[C@@]21/C=C/C(=O)c1ccccc1
InChIInChI=1S/C22H22O2/c1-21(2)22(14-13-19(23)16-9-5-3-6-10-16)18(15-24-21)20(22)17-11-7-4-8-12-17/h3-14,18,20H,15H2,1-2H3/b14-13+/t18-,20-,22-/m1/s1
InChIKeyBKAIJTIZKFLAPG-HSFLOCSSSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-methyl-5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-one
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(1S,5R,6S)-1-benzoyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 122391970
sodium;3-amino-1-phenylbut-2-en-1-one;hydride
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3-cyclopropyl-1-phenylprop-2-en-1-one
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(2S,3R,4R,5S)-2,5-dibromo-2,5-dimethyl-3,4-diphenylcyclopentan-1-one
CID 132530978
(2E)-1-phenyl-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)ethanone
CID 177476304
3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one
CID 174431067
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
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(4-methyl-5-phenyl-1,3-dioxolan-4-yl)-phenylmethanone
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1,3-diphenylprop-2-en-1-one;ethane
CID 91274718

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S,5R,6S)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[(1S,5R,6S)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one (CID 132549132) is (E)-3-[(1S,5R,6S)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[(1S,5R,6S)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[(1S,5R,6S)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one is CC1(C)OC[C@@H]2[C@@H](c3ccccc3)[C@@]21/C=C/C(=O)c1ccccc1.
What is the InChIKey of (E)-3-[(1S,5R,6S)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one?
The InChIKey is BKAIJTIZKFLAPG-HSFLOCSSSA-N. The full InChI is InChI=1S/C22H22O2/c1-21(2)22(14-13-19(23)16-9-5-3-6-10-16)18(15-24-21)20(22)17-11-7-4-8-12-17/h3-14,18,20H,15H2,1-2H3/b14-13+/t18-,20-,22-/m1/s1.
What are the key properties of (E)-3-[(1S,5R,6S)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one?
(E)-3-[(1S,5R,6S)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one has a molecular weight of 318.42 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S,5R,6S)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 132549132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).