(1S,3R)-4,4-dimethyl-1-phenyl-1,3-bis(prop-2-enyl)-3H-isochromene

C23H26O — CID 10781844

IUPAC(1S,3R)-4,4-dimethyl-1-phenyl-1,3-bis(prop-2-enyl)-3H-isochromene
SMILESC=CC[C@H]1O[C@@](CC=C)(c2ccccc2)c2ccccc2C1(C)C
InChIInChI=1S/C23H26O/c1-5-12-21-22(3,4)19-15-10-11-16-20(19)23(24-21,17-6-2)18-13-8-7-9-14-18/h5-11,13-16,21H,1-2,12,17H2,3-4H3/t21-,23+/m1/s1
InChIKeyAIDJIFNOIARGSU-GGAORHGYSA-N
MW318.46 g/mol
LogP5.76
Rot. Bonds5

About (1S,3R)-4,4-dimethyl-1-phenyl-1,3-bis(prop-2-enyl)-3H-isochromene

(1S,3R)-4,4-dimethyl-1-phenyl-1,3-bis(prop-2-enyl)-3H-isochromene (PubChem CID 10781844) has the molecular formula C23H26O and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,3R)-4,4-dimethyl-1-phenyl-1,3-bis(prop-2-enyl)-3H-isochromene.

Molecular Properties

Compound Name(1S,3R)-4,4-dimethyl-1-phenyl-1,3-bis(prop-2-enyl)-3H-isochromene
PubChem CID10781844
Molecular FormulaC23H26O
Molecular Weight318.46 g/mol
Exact Mass318.20
IUPAC Name(1S,3R)-4,4-dimethyl-1-phenyl-1,3-bis(prop-2-enyl)-3H-isochromene
SMILESC=CC[C@H]1O[C@@](CC=C)(c2ccccc2)c2ccccc2C1(C)C
InChIInChI=1S/C23H26O/c1-5-12-21-22(3,4)19-15-10-11-16-20(19)23(24-21,17-6-2)18-13-8-7-9-14-18/h5-11,13-16,21H,1-2,12,17H2,3-4H3/t21-,23+/m1/s1
InChIKeyAIDJIFNOIARGSU-GGAORHGYSA-N
XLogP5.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-4,4-dimethyl-1-phenyl-1,3-bis(prop-2-enyl)-3H-isochromene?
The IUPAC name of (1S,3R)-4,4-dimethyl-1-phenyl-1,3-bis(prop-2-enyl)-3H-isochromene (CID 10781844) is (1S,3R)-4,4-dimethyl-1-phenyl-1,3-bis(prop-2-enyl)-3H-isochromene.
What is the SMILES notation for (1S,3R)-4,4-dimethyl-1-phenyl-1,3-bis(prop-2-enyl)-3H-isochromene?
The canonical SMILES for (1S,3R)-4,4-dimethyl-1-phenyl-1,3-bis(prop-2-enyl)-3H-isochromene is C=CC[C@H]1O[C@@](CC=C)(c2ccccc2)c2ccccc2C1(C)C.
What is the InChIKey of (1S,3R)-4,4-dimethyl-1-phenyl-1,3-bis(prop-2-enyl)-3H-isochromene?
The InChIKey is AIDJIFNOIARGSU-GGAORHGYSA-N. The full InChI is InChI=1S/C23H26O/c1-5-12-21-22(3,4)19-15-10-11-16-20(19)23(24-21,17-6-2)18-13-8-7-9-14-18/h5-11,13-16,21H,1-2,12,17H2,3-4H3/t21-,23+/m1/s1.
What are the key properties of (1S,3R)-4,4-dimethyl-1-phenyl-1,3-bis(prop-2-enyl)-3H-isochromene?
(1S,3R)-4,4-dimethyl-1-phenyl-1,3-bis(prop-2-enyl)-3H-isochromene has a molecular weight of 318.46 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-4,4-dimethyl-1-phenyl-1,3-bis(prop-2-enyl)-3H-isochromene is sourced from PubChem (CID 10781844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).