(1S,2R,3R,4S,5R)-3-ethenyl-1,2,4-triphenyl-9-oxatricyclo[3.3.1.02,4]nonan-6-one

C28H24O2 — CID 102383238

IUPAC(1S,2R,3R,4S,5R)-3-ethenyl-1,2,4-triphenyl-9-oxatricyclo[3.3.1.02,4]nonan-6-one
SMILESC=C[C@@H]1[C@@]2(c3ccccc3)[C@H]3O[C@](c4ccccc4)(CCC3=O)[C@@]12c1ccccc1
InChIInChI=1S/C28H24O2/c1-2-24-27(21-14-8-4-9-15-21)25-23(29)18-19-26(30-25,20-12-6-3-7-13-20)28(24,27)22-16-10-5-11-17-22/h2-17,24-25H,1,18-19H2/t24-,25+,26+,27+,28-/m1/s1
InChIKeyWAKNIZGNOCQONE-VNGQLYDISA-N
MW392.50 g/mol
LogP5.34
Rot. Bonds4

About (1S,2R,3R,4S,5R)-3-ethenyl-1,2,4-triphenyl-9-oxatricyclo[3.3.1.02,4]nonan-6-one

(1S,2R,3R,4S,5R)-3-ethenyl-1,2,4-triphenyl-9-oxatricyclo[3.3.1.02,4]nonan-6-one (PubChem CID 102383238) has the molecular formula C28H24O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (1S,2R,3R,4S,5R)-3-ethenyl-1,2,4-triphenyl-9-oxatricyclo[3.3.1.02,4]nonan-6-one.

Molecular Properties

Compound Name(1S,2R,3R,4S,5R)-3-ethenyl-1,2,4-triphenyl-9-oxatricyclo[3.3.1.02,4]nonan-6-one
PubChem CID102383238
Molecular FormulaC28H24O2
Molecular Weight392.50 g/mol
Exact Mass392.18
IUPAC Name(1S,2R,3R,4S,5R)-3-ethenyl-1,2,4-triphenyl-9-oxatricyclo[3.3.1.02,4]nonan-6-one
SMILESC=C[C@@H]1[C@@]2(c3ccccc3)[C@H]3O[C@](c4ccccc4)(CCC3=O)[C@@]12c1ccccc1
InChIInChI=1S/C28H24O2/c1-2-24-27(21-14-8-4-9-15-21)25-23(29)18-19-26(30-25,20-12-6-3-7-13-20)28(24,27)22-16-10-5-11-17-22/h2-17,24-25H,1,18-19H2/t24-,25+,26+,27+,28-/m1/s1
InChIKeyWAKNIZGNOCQONE-VNGQLYDISA-N
XLogP5.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 11654030
(1'R,2S,5'S)-5'-phenylspiro[3H-indene-2,6'-8-oxabicyclo[3.2.1]octane]-1,2'-dione
CID 101467095
methyl (2S,3S,6S)-6-ethenyl-6-methyl-8-oxo-2,3-diphenyl-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 15433275
2-bromo-4,4-diphenylcyclohexan-1-one
CID 68684399
(1R,5S,7S)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 102277256
2-ethenyl-2-methyl-3-phenyloxirane
CID 12508185
2,3-dimethyl-3-phenylcyclobutan-1-one
CID 131076191
(1R,9R,10S,11R,12R)-1-methoxy-10,11,12-triphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one
CID 11640841
(3R,7aR)-3-phenyl-7a-prop-2-enyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 15427486
(3R,8aR)-3,8a-diphenyl-6,6-bis(prop-2-enyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11595898
3',5'-dibenzhydryl-2'-methoxy-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione
CID 101181100
(1S,5R)-5-[(2-methylphenyl)methyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 102452321

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,5R)-3-ethenyl-1,2,4-triphenyl-9-oxatricyclo[3.3.1.02,4]nonan-6-one?
The IUPAC name of (1S,2R,3R,4S,5R)-3-ethenyl-1,2,4-triphenyl-9-oxatricyclo[3.3.1.02,4]nonan-6-one (CID 102383238) is (1S,2R,3R,4S,5R)-3-ethenyl-1,2,4-triphenyl-9-oxatricyclo[3.3.1.02,4]nonan-6-one.
What is the SMILES notation for (1S,2R,3R,4S,5R)-3-ethenyl-1,2,4-triphenyl-9-oxatricyclo[3.3.1.02,4]nonan-6-one?
The canonical SMILES for (1S,2R,3R,4S,5R)-3-ethenyl-1,2,4-triphenyl-9-oxatricyclo[3.3.1.02,4]nonan-6-one is C=C[C@@H]1[C@@]2(c3ccccc3)[C@H]3O[C@](c4ccccc4)(CCC3=O)[C@@]12c1ccccc1.
What is the InChIKey of (1S,2R,3R,4S,5R)-3-ethenyl-1,2,4-triphenyl-9-oxatricyclo[3.3.1.02,4]nonan-6-one?
The InChIKey is WAKNIZGNOCQONE-VNGQLYDISA-N. The full InChI is InChI=1S/C28H24O2/c1-2-24-27(21-14-8-4-9-15-21)25-23(29)18-19-26(30-25,20-12-6-3-7-13-20)28(24,27)22-16-10-5-11-17-22/h2-17,24-25H,1,18-19H2/t24-,25+,26+,27+,28-/m1/s1.
What are the key properties of (1S,2R,3R,4S,5R)-3-ethenyl-1,2,4-triphenyl-9-oxatricyclo[3.3.1.02,4]nonan-6-one?
(1S,2R,3R,4S,5R)-3-ethenyl-1,2,4-triphenyl-9-oxatricyclo[3.3.1.02,4]nonan-6-one has a molecular weight of 392.50 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,5R)-3-ethenyl-1,2,4-triphenyl-9-oxatricyclo[3.3.1.02,4]nonan-6-one is sourced from PubChem (CID 102383238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).