(3S,4R)-7-(oxan-2-yloxy)-3,4-diphenyl-3,4-dihydro-1H-isochromene

C26H26O3 — CID 166661935

IUPAC(3S,4R)-7-(oxan-2-yloxy)-3,4-diphenyl-3,4-dihydro-1H-isochromene
SMILESc1ccc([C@@H]2c3ccc(OC4CCCCO4)cc3CO[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C26H26O3/c1-3-9-19(10-4-1)25-23-15-14-22(29-24-13-7-8-16-27-24)17-21(23)18-28-26(25)20-11-5-2-6-12-20/h1-6,9-12,14-15,17,24-26H,7-8,13,16,18H2/t24?,25-,26-/m1/s1
InChIKeySCHZPSRZCGSSQH-KPRFIHOGSA-N
MW386.49 g/mol
LogP6.00
Rot. Bonds4

About (3S,4R)-7-(oxan-2-yloxy)-3,4-diphenyl-3,4-dihydro-1H-isochromene

(3S,4R)-7-(oxan-2-yloxy)-3,4-diphenyl-3,4-dihydro-1H-isochromene (PubChem CID 166661935) has the molecular formula C26H26O3 and a molecular weight of 386.49 g/mol. Its IUPAC name is (3S,4R)-7-(oxan-2-yloxy)-3,4-diphenyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(3S,4R)-7-(oxan-2-yloxy)-3,4-diphenyl-3,4-dihydro-1H-isochromene
PubChem CID166661935
Molecular FormulaC26H26O3
Molecular Weight386.49 g/mol
Exact Mass386.19
IUPAC Name(3S,4R)-7-(oxan-2-yloxy)-3,4-diphenyl-3,4-dihydro-1H-isochromene
SMILESc1ccc([C@@H]2c3ccc(OC4CCCCO4)cc3CO[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C26H26O3/c1-3-9-19(10-4-1)25-23-15-14-22(29-24-13-7-8-16-27-24)17-21(23)18-28-26(25)20-11-5-2-6-12-20/h1-6,9-12,14-15,17,24-26H,7-8,13,16,18H2/t24?,25-,26-/m1/s1
InChIKeySCHZPSRZCGSSQH-KPRFIHOGSA-N
XLogP6.00
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-7-(oxan-2-yloxy)-3,4-diphenyl-3,4-dihydro-1H-isochromene?
The IUPAC name of (3S,4R)-7-(oxan-2-yloxy)-3,4-diphenyl-3,4-dihydro-1H-isochromene (CID 166661935) is (3S,4R)-7-(oxan-2-yloxy)-3,4-diphenyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (3S,4R)-7-(oxan-2-yloxy)-3,4-diphenyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for (3S,4R)-7-(oxan-2-yloxy)-3,4-diphenyl-3,4-dihydro-1H-isochromene is c1ccc([C@@H]2c3ccc(OC4CCCCO4)cc3CO[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (3S,4R)-7-(oxan-2-yloxy)-3,4-diphenyl-3,4-dihydro-1H-isochromene?
The InChIKey is SCHZPSRZCGSSQH-KPRFIHOGSA-N. The full InChI is InChI=1S/C26H26O3/c1-3-9-19(10-4-1)25-23-15-14-22(29-24-13-7-8-16-27-24)17-21(23)18-28-26(25)20-11-5-2-6-12-20/h1-6,9-12,14-15,17,24-26H,7-8,13,16,18H2/t24?,25-,26-/m1/s1.
What are the key properties of (3S,4R)-7-(oxan-2-yloxy)-3,4-diphenyl-3,4-dihydro-1H-isochromene?
(3S,4R)-7-(oxan-2-yloxy)-3,4-diphenyl-3,4-dihydro-1H-isochromene has a molecular weight of 386.49 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-7-(oxan-2-yloxy)-3,4-diphenyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 166661935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).