(1R,2R,3S,4S,5S,6S)-2,5-dimethyl-3,4-diphenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one

C23H22O2 — CID 139123721

IUPAC(1R,2R,3S,4S,5S,6S)-2,5-dimethyl-3,4-diphenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
SMILESC[C@]12C(=O)[C@](C)([C@H](c3ccccc3)[C@H]1c1ccccc1)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C23H22O2/c1-22-17-13-14-18(25-17)23(2,21(22)24)20(16-11-7-4-8-12-16)19(22)15-9-5-3-6-10-15/h3-14,17-20H,1-2H3/t17-,18+,19-,20-,22+,23-/m1/s1
InChIKeyZFIMFCJAXXIOJS-XWOVPUAZSA-N
MW330.43 g/mol
LogP4.49
Rot. Bonds2

About (1R,2R,3S,4S,5S,6S)-2,5-dimethyl-3,4-diphenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one

(1R,2R,3S,4S,5S,6S)-2,5-dimethyl-3,4-diphenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one (PubChem CID 139123721) has the molecular formula C23H22O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (1R,2R,3S,4S,5S,6S)-2,5-dimethyl-3,4-diphenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one.

Molecular Properties

Compound Name(1R,2R,3S,4S,5S,6S)-2,5-dimethyl-3,4-diphenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
PubChem CID139123721
Molecular FormulaC23H22O2
Molecular Weight330.43 g/mol
Exact Mass330.16
IUPAC Name(1R,2R,3S,4S,5S,6S)-2,5-dimethyl-3,4-diphenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
SMILESC[C@]12C(=O)[C@](C)([C@H](c3ccccc3)[C@H]1c1ccccc1)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C23H22O2/c1-22-17-13-14-18(25-17)23(2,21(22)24)20(16-11-7-4-8-12-16)19(22)15-9-5-3-6-10-15/h3-14,17-20H,1-2H3/t17-,18+,19-,20-,22+,23-/m1/s1
InChIKeyZFIMFCJAXXIOJS-XWOVPUAZSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4S,5S,6S)-2,5-dimethyl-3,4-diphenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one with MolForge

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Related Compounds

2,4-Diphenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12413213
1-[(1R,2S,4R)-1-phenyl-2-phenylmethoxy-4-prop-1-en-2-ylcyclopentyl]ethanone
CID 15396403
(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
CID 44605938
(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one
CID 44606103
(1R,5R,7R)-1-(2,2-diphenylethenyl)-7-heptyl-3-oxabicyclo[3.2.1]octan-8-one
CID 44606274
(1S,5R)-2,4-diphenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134922771
cis-(2R,4S)-4-ethyl-2-phenyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione
CID 134945876
1-[(1S,2S)-2-methyl-4,4-bis(phenylmethoxymethyl)cyclopentyl]ethanone
CID 135069380
1-Phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 138969665
(1S,5R,7E)-7-benzylidene-1,2,2-trimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 138982827
(1S,2S,3R,5R,6R)-2,5-dimethyl-3-phenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 139040041
(1S,2S,5S,6S)-1-phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 139050592

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,5S,6S)-2,5-dimethyl-3,4-diphenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The IUPAC name of (1R,2R,3S,4S,5S,6S)-2,5-dimethyl-3,4-diphenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one (CID 139123721) is (1R,2R,3S,4S,5S,6S)-2,5-dimethyl-3,4-diphenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one.
What is the SMILES notation for (1R,2R,3S,4S,5S,6S)-2,5-dimethyl-3,4-diphenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The canonical SMILES for (1R,2R,3S,4S,5S,6S)-2,5-dimethyl-3,4-diphenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one is C[C@]12C(=O)[C@](C)([C@H](c3ccccc3)[C@H]1c1ccccc1)[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (1R,2R,3S,4S,5S,6S)-2,5-dimethyl-3,4-diphenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The InChIKey is ZFIMFCJAXXIOJS-XWOVPUAZSA-N. The full InChI is InChI=1S/C23H22O2/c1-22-17-13-14-18(25-17)23(2,21(22)24)20(16-11-7-4-8-12-16)19(22)15-9-5-3-6-10-15/h3-14,17-20H,1-2H3/t17-,18+,19-,20-,22+,23-/m1/s1.
What are the key properties of (1R,2R,3S,4S,5S,6S)-2,5-dimethyl-3,4-diphenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
(1R,2R,3S,4S,5S,6S)-2,5-dimethyl-3,4-diphenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one has a molecular weight of 330.43 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 (1R,2R,3S,4S,5S,6S)-2,5-dimethyl-3,4-diphenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one is sourced from PubChem (CID 139123721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).