(1R,2R,6S,7S)-5-(4-methoxyphenyl)-4-phenyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C23H20O2 — CID 132543669

IUPAC(1R,2R,6S,7S)-5-(4-methoxyphenyl)-4-phenyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCOc1ccc(C2=C(c3ccccc3)C(=O)[C@H]3[C@@H]2[C@@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C23H20O2/c1-25-18-11-9-15(10-12-18)19-20-16-7-8-17(13-16)22(20)23(24)21(19)14-5-3-2-4-6-14/h2-12,16-17,20,22H,13H2,1H3/t16-,17+,20-,22-/m1/s1
InChIKeyNNWHAOSCJVVSFC-IMLKGASGSA-N
MW328.41 g/mol
LogP4.63
Rot. Bonds3

About (1R,2R,6S,7S)-5-(4-methoxyphenyl)-4-phenyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1R,2R,6S,7S)-5-(4-methoxyphenyl)-4-phenyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 132543669) has the molecular formula C23H20O2 and a molecular weight of 328.41 g/mol. Its IUPAC name is (1R,2R,6S,7S)-5-(4-methoxyphenyl)-4-phenyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1R,2R,6S,7S)-5-(4-methoxyphenyl)-4-phenyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID132543669
Molecular FormulaC23H20O2
Molecular Weight328.41 g/mol
Exact Mass328.15
IUPAC Name(1R,2R,6S,7S)-5-(4-methoxyphenyl)-4-phenyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCOc1ccc(C2=C(c3ccccc3)C(=O)[C@H]3[C@@H]2[C@@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C23H20O2/c1-25-18-11-9-15(10-12-18)19-20-16-7-8-17(13-16)22(20)23(24)21(19)14-5-3-2-4-6-14/h2-12,16-17,20,22H,13H2,1H3/t16-,17+,20-,22-/m1/s1
InChIKeyNNWHAOSCJVVSFC-IMLKGASGSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2,4-bis(4-methoxyphenyl)-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-2,5-bis(4-methoxyphenyl)-4-phenylcyclopenta-2,4-dien-1-one
CID 70843008
(1S,7R)-5-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]tricyclo[5.2.1.02,6]dec-4-en-3-one
CID 71619391
(1R,2S,6S,7R)-4,5,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
CID 98174899
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
3-diphenoxyphosphoryl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene
CID 74955564
(1S,2R,6S,7R)-5-[4-(dimethylamino)phenyl]-4-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
CID 102307973
4-(4-methoxyphenyl)-3-phenyl-1,2-dihydropyrrol-5-one
CID 56649060
(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 139055633
1-bromo-2-(4-methoxyphenyl)-3-phenyl-1H-indene
CID 162400233
ethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate
CID 16724985
1-methoxy-4-phenylbenzene;methyloxidanium
CID 144616924
(1R,2S,6S,7R)-4-[(4-methoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98094774

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-5-(4-methoxyphenyl)-4-phenyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1R,2R,6S,7S)-5-(4-methoxyphenyl)-4-phenyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 132543669) is (1R,2R,6S,7S)-5-(4-methoxyphenyl)-4-phenyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1R,2R,6S,7S)-5-(4-methoxyphenyl)-4-phenyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1R,2R,6S,7S)-5-(4-methoxyphenyl)-4-phenyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one is COc1ccc(C2=C(c3ccccc3)C(=O)[C@H]3[C@@H]2[C@@H]2C=C[C@H]3C2)cc1.
What is the InChIKey of (1R,2R,6S,7S)-5-(4-methoxyphenyl)-4-phenyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is NNWHAOSCJVVSFC-IMLKGASGSA-N. The full InChI is InChI=1S/C23H20O2/c1-25-18-11-9-15(10-12-18)19-20-16-7-8-17(13-16)22(20)23(24)21(19)14-5-3-2-4-6-14/h2-12,16-17,20,22H,13H2,1H3/t16-,17+,20-,22-/m1/s1.
What are the key properties of (1R,2R,6S,7S)-5-(4-methoxyphenyl)-4-phenyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1R,2R,6S,7S)-5-(4-methoxyphenyl)-4-phenyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 328.41 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-5-(4-methoxyphenyl)-4-phenyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 132543669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).