(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C31H31NO2 — CID 16746495

IUPAC(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(/C=C/c2ccccc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C31H31NO2/c1-22-10-9-15-26-29(22)31(33)32(21-25-13-7-4-8-14-25)30(26)27-20-24(18-19-28(27)34-2)17-16-23-11-5-3-6-12-23/h3-9,11-20,22,26,29-30H,10,21H2,1-2H3/b17-16+/t22-,26+,29+,30-/m1/s1
InChIKeyMDQJZJCSIDCKTP-BWDRDKCCSA-N
MW449.59 g/mol
LogP6.78
Rot. Bonds6

About (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746495) has the molecular formula C31H31NO2 and a molecular weight of 449.59 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746495
Molecular FormulaC31H31NO2
Molecular Weight449.59 g/mol
Exact Mass449.24
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(/C=C/c2ccccc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C31H31NO2/c1-22-10-9-15-26-29(22)31(33)32(21-25-13-7-4-8-14-25)30(26)27-20-24(18-19-28(27)34-2)17-16-23-11-5-3-6-12-23/h3-9,11-20,22,26,29-30H,10,21H2,1-2H3/b17-16+/t22-,26+,29+,30-/m1/s1
InChIKeyMDQJZJCSIDCKTP-BWDRDKCCSA-N
XLogP6.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746495) is (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is COc1ccc(/C=C/c2ccccc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is MDQJZJCSIDCKTP-BWDRDKCCSA-N. The full InChI is InChI=1S/C31H31NO2/c1-22-10-9-15-26-29(22)31(33)32(21-25-13-7-4-8-14-25)30(26)27-20-24(18-19-28(27)34-2)17-16-23-11-5-3-6-12-23/h3-9,11-20,22,26,29-30H,10,21H2,1-2H3/b17-16+/t22-,26+,29+,30-/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 449.59 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).