[(1S,2R,4S)-6,7-dimethoxy-2-phenyl-4-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-phenylmethanone

C33H30O3 — CID 44551694

IUPAC[(1S,2R,4S)-6,7-dimethoxy-2-phenyl-4-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-phenylmethanone
SMILESCOc1cc2c(cc1OC)[C@@H](C(=O)c1ccccc1)[C@H](c1ccccc1)C[C@H]2/C=C/c1ccccc1
InChIInChI=1S/C33H30O3/c1-35-30-21-27-26(19-18-23-12-6-3-7-13-23)20-28(24-14-8-4-9-15-24)32(29(27)22-31(30)36-2)33(34)25-16-10-5-11-17-25/h3-19,21-22,26,28,32H,20H2,1-2H3/b19-18+/t26-,28+,32+/m1/s1
InChIKeyMYNRYFSTPWCVLY-KJHDJHNSSA-N
MW474.60 g/mol
LogP7.65
Rot. Bonds7

About [(1S,2R,4S)-6,7-dimethoxy-2-phenyl-4-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-phenylmethanone

[(1S,2R,4S)-6,7-dimethoxy-2-phenyl-4-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-phenylmethanone (PubChem CID 44551694) has the molecular formula C33H30O3 and a molecular weight of 474.60 g/mol. Its IUPAC name is [(1S,2R,4S)-6,7-dimethoxy-2-phenyl-4-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,2R,4S)-6,7-dimethoxy-2-phenyl-4-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-phenylmethanone
PubChem CID44551694
Molecular FormulaC33H30O3
Molecular Weight474.60 g/mol
Exact Mass474.22
IUPAC Name[(1S,2R,4S)-6,7-dimethoxy-2-phenyl-4-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-phenylmethanone
SMILESCOc1cc2c(cc1OC)[C@@H](C(=O)c1ccccc1)[C@H](c1ccccc1)C[C@H]2/C=C/c1ccccc1
InChIInChI=1S/C33H30O3/c1-35-30-21-27-26(19-18-23-12-6-3-7-13-23)20-28(24-14-8-4-9-15-24)32(29(27)22-31(30)36-2)33(34)25-16-10-5-11-17-25/h3-19,21-22,26,28,32H,20H2,1-2H3/b19-18+/t26-,28+,32+/m1/s1
InChIKeyMYNRYFSTPWCVLY-KJHDJHNSSA-N
XLogP7.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-6,7-dimethoxy-2-phenyl-4-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-phenylmethanone?
The IUPAC name of [(1S,2R,4S)-6,7-dimethoxy-2-phenyl-4-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-phenylmethanone (CID 44551694) is [(1S,2R,4S)-6,7-dimethoxy-2-phenyl-4-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-phenylmethanone.
What is the SMILES notation for [(1S,2R,4S)-6,7-dimethoxy-2-phenyl-4-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-phenylmethanone?
The canonical SMILES for [(1S,2R,4S)-6,7-dimethoxy-2-phenyl-4-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-phenylmethanone is COc1cc2c(cc1OC)[C@@H](C(=O)c1ccccc1)[C@H](c1ccccc1)C[C@H]2/C=C/c1ccccc1.
What is the InChIKey of [(1S,2R,4S)-6,7-dimethoxy-2-phenyl-4-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-phenylmethanone?
The InChIKey is MYNRYFSTPWCVLY-KJHDJHNSSA-N. The full InChI is InChI=1S/C33H30O3/c1-35-30-21-27-26(19-18-23-12-6-3-7-13-23)20-28(24-14-8-4-9-15-24)32(29(27)22-31(30)36-2)33(34)25-16-10-5-11-17-25/h3-19,21-22,26,28,32H,20H2,1-2H3/b19-18+/t26-,28+,32+/m1/s1.
What are the key properties of [(1S,2R,4S)-6,7-dimethoxy-2-phenyl-4-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-phenylmethanone?
[(1S,2R,4S)-6,7-dimethoxy-2-phenyl-4-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-phenylmethanone has a molecular weight of 474.60 g/mol, XLogP of 7.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-6,7-dimethoxy-2-phenyl-4-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-phenylmethanone is sourced from PubChem (CID 44551694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).