(3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrol-1-one

C25H23NO3 — CID 59448536

IUPAC(3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrol-1-one
SMILESO=C1[C@@H]2c3cc(OCc4ccccc4)ccc3CO[C@H]2CN1Cc1ccccc1
InChIInChI=1S/C25H23NO3/c27-25-24-22-13-21(28-16-19-9-5-2-6-10-19)12-11-20(22)17-29-23(24)15-26(25)14-18-7-3-1-4-8-18/h1-13,23-24H,14-17H2/t23-,24+/m0/s1
InChIKeyCTSTYFQNYBNZMO-BJKOFHAPSA-N
MW385.46 g/mol
LogP4.29
Rot. Bonds5

About (3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrol-1-one

(3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrol-1-one (PubChem CID 59448536) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is (3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrol-1-one.

Molecular Properties

Compound Name(3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrol-1-one
PubChem CID59448536
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name(3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrol-1-one
SMILESO=C1[C@@H]2c3cc(OCc4ccccc4)ccc3CO[C@H]2CN1Cc1ccccc1
InChIInChI=1S/C25H23NO3/c27-25-24-22-13-21(28-16-19-9-5-2-6-10-19)12-11-20(22)17-29-23(24)15-26(25)14-18-7-3-1-4-8-18/h1-13,23-24H,14-17H2/t23-,24+/m0/s1
InChIKeyCTSTYFQNYBNZMO-BJKOFHAPSA-N
XLogP4.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrol-1-one?
The IUPAC name of (3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrol-1-one (CID 59448536) is (3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrol-1-one.
What is the SMILES notation for (3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrol-1-one?
The canonical SMILES for (3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrol-1-one is O=C1[C@@H]2c3cc(OCc4ccccc4)ccc3CO[C@H]2CN1Cc1ccccc1.
What is the InChIKey of (3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrol-1-one?
The InChIKey is CTSTYFQNYBNZMO-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H23NO3/c27-25-24-22-13-21(28-16-19-9-5-2-6-10-19)12-11-20(22)17-29-23(24)15-26(25)14-18-7-3-1-4-8-18/h1-13,23-24H,14-17H2/t23-,24+/m0/s1.
What are the key properties of (3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrol-1-one?
(3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrol-1-one has a molecular weight of 385.46 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrol-1-one is sourced from PubChem (CID 59448536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).