(3S,4'S,5'S)-5'-benzyl-2-(4-methoxyphenyl)-4'-phenylspiro[isoindole-3,2'-oxolane]-1-one

C31H27NO3 — CID 100925690

IUPAC(3S,4'S,5'S)-5'-benzyl-2-(4-methoxyphenyl)-4'-phenylspiro[isoindole-3,2'-oxolane]-1-one
SMILESCOc1ccc(N2C(=O)c3ccccc3[C@@]23C[C@@H](c2ccccc2)[C@H](Cc2ccccc2)O3)cc1
InChIInChI=1S/C31H27NO3/c1-34-25-18-16-24(17-19-25)32-30(33)26-14-8-9-15-28(26)31(32)21-27(23-12-6-3-7-13-23)29(35-31)20-22-10-4-2-5-11-22/h2-19,27,29H,20-21H2,1H3/t27-,29-,31-/m0/s1
InChIKeyNDLQGJMZCVRTGZ-JLHXZSQLSA-N
MW461.56 g/mol
LogP6.32
Rot. Bonds5

About (3S,4'S,5'S)-5'-benzyl-2-(4-methoxyphenyl)-4'-phenylspiro[isoindole-3,2'-oxolane]-1-one

(3S,4'S,5'S)-5'-benzyl-2-(4-methoxyphenyl)-4'-phenylspiro[isoindole-3,2'-oxolane]-1-one (PubChem CID 100925690) has the molecular formula C31H27NO3 and a molecular weight of 461.56 g/mol. Its IUPAC name is (3S,4'S,5'S)-5'-benzyl-2-(4-methoxyphenyl)-4'-phenylspiro[isoindole-3,2'-oxolane]-1-one.

Molecular Properties

Compound Name(3S,4'S,5'S)-5'-benzyl-2-(4-methoxyphenyl)-4'-phenylspiro[isoindole-3,2'-oxolane]-1-one
PubChem CID100925690
Molecular FormulaC31H27NO3
Molecular Weight461.56 g/mol
Exact Mass461.20
IUPAC Name(3S,4'S,5'S)-5'-benzyl-2-(4-methoxyphenyl)-4'-phenylspiro[isoindole-3,2'-oxolane]-1-one
SMILESCOc1ccc(N2C(=O)c3ccccc3[C@@]23C[C@@H](c2ccccc2)[C@H](Cc2ccccc2)O3)cc1
InChIInChI=1S/C31H27NO3/c1-34-25-18-16-24(17-19-25)32-30(33)26-14-8-9-15-28(26)31(32)21-27(23-12-6-3-7-13-23)29(35-31)20-22-10-4-2-5-11-22/h2-19,27,29H,20-21H2,1H3/t27-,29-,31-/m0/s1
InChIKeyNDLQGJMZCVRTGZ-JLHXZSQLSA-N
XLogP6.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,4'S,5'S)-5'-benzyl-2-(4-methoxyphenyl)-4'-phenylspiro[isoindole-3,2'-oxolane]-1-one with MolForge

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Related Compounds

(3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one
CID 41022145
[4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate
CID 89397450
(3R,4S)-3-benzyl-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 54114179
(4R,5S)-5-benzyl-4-(4-bromophenyl)-2,2-dimethyloxolane
CID 133064100
2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560901
1,1,2,2-tetramethyl-2'-phenylspiro[cyclopropane-3,3'-isoindole]-1'-one
CID 144897023
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124775903
7'-(4-methoxyphenyl)-1',3'-dimethylspiro[2-benzofuran-3,6'-pyrrolo[2,3-d]pyrimidine]-1,2',4',5'-tetrone
CID 102052332
sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 129160423
(3R,4S)-3-benzyl-4-hydroxy-1-(4-methoxyphenyl)-4-methylpyrrolidin-2-one
CID 101405679
4-benzylimino-1-(4-methoxyphenyl)-5-phenylimidazolidin-2-one
CID 135581773
5-benzyl-3,5-dihydroxy-1-(4-methoxyphenyl)-4-phenylpyrrol-2-one
CID 135002668

Frequently Asked Questions

What is the IUPAC name of (3S,4'S,5'S)-5'-benzyl-2-(4-methoxyphenyl)-4'-phenylspiro[isoindole-3,2'-oxolane]-1-one?
The IUPAC name of (3S,4'S,5'S)-5'-benzyl-2-(4-methoxyphenyl)-4'-phenylspiro[isoindole-3,2'-oxolane]-1-one (CID 100925690) is (3S,4'S,5'S)-5'-benzyl-2-(4-methoxyphenyl)-4'-phenylspiro[isoindole-3,2'-oxolane]-1-one.
What is the SMILES notation for (3S,4'S,5'S)-5'-benzyl-2-(4-methoxyphenyl)-4'-phenylspiro[isoindole-3,2'-oxolane]-1-one?
The canonical SMILES for (3S,4'S,5'S)-5'-benzyl-2-(4-methoxyphenyl)-4'-phenylspiro[isoindole-3,2'-oxolane]-1-one is COc1ccc(N2C(=O)c3ccccc3[C@@]23C[C@@H](c2ccccc2)[C@H](Cc2ccccc2)O3)cc1.
What is the InChIKey of (3S,4'S,5'S)-5'-benzyl-2-(4-methoxyphenyl)-4'-phenylspiro[isoindole-3,2'-oxolane]-1-one?
The InChIKey is NDLQGJMZCVRTGZ-JLHXZSQLSA-N. The full InChI is InChI=1S/C31H27NO3/c1-34-25-18-16-24(17-19-25)32-30(33)26-14-8-9-15-28(26)31(32)21-27(23-12-6-3-7-13-23)29(35-31)20-22-10-4-2-5-11-22/h2-19,27,29H,20-21H2,1H3/t27-,29-,31-/m0/s1.
What are the key properties of (3S,4'S,5'S)-5'-benzyl-2-(4-methoxyphenyl)-4'-phenylspiro[isoindole-3,2'-oxolane]-1-one?
(3S,4'S,5'S)-5'-benzyl-2-(4-methoxyphenyl)-4'-phenylspiro[isoindole-3,2'-oxolane]-1-one has a molecular weight of 461.56 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'S,5'S)-5'-benzyl-2-(4-methoxyphenyl)-4'-phenylspiro[isoindole-3,2'-oxolane]-1-one is sourced from PubChem (CID 100925690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).