(4R,4aR,10bS)-9-methyl-4-naphthalen-2-yl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene

C24H24O — CID 56958918

IUPAC(4R,4aR,10bS)-9-methyl-4-naphthalen-2-yl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
SMILESCc1ccc2c(c1)[C@H]1CCO[C@@H](c3ccc4ccccc4c3)[C@@H]1CC2
InChIInChI=1S/C24H24O/c1-16-6-7-18-10-11-22-21(23(18)14-16)12-13-25-24(22)20-9-8-17-4-2-3-5-19(17)15-20/h2-9,14-15,21-22,24H,10-13H2,1H3/t21-,22+,24-/m0/s1
InChIKeyZTBGJYRDNVFNGO-ZDXQCDESSA-N
MW328.46 g/mol
LogP5.96
Rot. Bonds1

About (4R,4aR,10bS)-9-methyl-4-naphthalen-2-yl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene

(4R,4aR,10bS)-9-methyl-4-naphthalen-2-yl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene (PubChem CID 56958918) has the molecular formula C24H24O and a molecular weight of 328.46 g/mol. Its IUPAC name is (4R,4aR,10bS)-9-methyl-4-naphthalen-2-yl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene.

Molecular Properties

Compound Name(4R,4aR,10bS)-9-methyl-4-naphthalen-2-yl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
PubChem CID56958918
Molecular FormulaC24H24O
Molecular Weight328.46 g/mol
Exact Mass328.18
IUPAC Name(4R,4aR,10bS)-9-methyl-4-naphthalen-2-yl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
SMILESCc1ccc2c(c1)[C@H]1CCO[C@@H](c3ccc4ccccc4c3)[C@@H]1CC2
InChIInChI=1S/C24H24O/c1-16-6-7-18-10-11-22-21(23(18)14-16)12-13-25-24(22)20-9-8-17-4-2-3-5-19(17)15-20/h2-9,14-15,21-22,24H,10-13H2,1H3/t21-,22+,24-/m0/s1
InChIKeyZTBGJYRDNVFNGO-ZDXQCDESSA-N
XLogP5.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.46
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,10bS)-9-methyl-4-naphthalen-2-yl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene?
The IUPAC name of (4R,4aR,10bS)-9-methyl-4-naphthalen-2-yl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene (CID 56958918) is (4R,4aR,10bS)-9-methyl-4-naphthalen-2-yl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene.
What is the SMILES notation for (4R,4aR,10bS)-9-methyl-4-naphthalen-2-yl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene?
The canonical SMILES for (4R,4aR,10bS)-9-methyl-4-naphthalen-2-yl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene is Cc1ccc2c(c1)[C@H]1CCO[C@@H](c3ccc4ccccc4c3)[C@@H]1CC2.
What is the InChIKey of (4R,4aR,10bS)-9-methyl-4-naphthalen-2-yl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene?
The InChIKey is ZTBGJYRDNVFNGO-ZDXQCDESSA-N. The full InChI is InChI=1S/C24H24O/c1-16-6-7-18-10-11-22-21(23(18)14-16)12-13-25-24(22)20-9-8-17-4-2-3-5-19(17)15-20/h2-9,14-15,21-22,24H,10-13H2,1H3/t21-,22+,24-/m0/s1.
What are the key properties of (4R,4aR,10bS)-9-methyl-4-naphthalen-2-yl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene?
(4R,4aR,10bS)-9-methyl-4-naphthalen-2-yl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene has a molecular weight of 328.46 g/mol, XLogP of 5.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,10bS)-9-methyl-4-naphthalen-2-yl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene is sourced from PubChem (CID 56958918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).