(3aR,7R,7aS)-6-ethenyl-7-(2-hydroxy-4-phenylmethoxyphenyl)-7a-methyl-2-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione

C30H27NO4 — CID 6637386

IUPAC(3aR,7R,7aS)-6-ethenyl-7-(2-hydroxy-4-phenylmethoxyphenyl)-7a-methyl-2-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC=CC1=CC[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@]2(C)[C@H]1c1ccc(OCc2ccccc2)cc1O
InChIInChI=1S/C30H27NO4/c1-3-21-14-17-25-28(33)31(22-12-8-5-9-13-22)29(34)30(25,2)27(21)24-16-15-23(18-26(24)32)35-19-20-10-6-4-7-11-20/h3-16,18,25,27,32H,1,17,19H2,2H3/t25-,27+,30+/m0/s1
InChIKeyDCSCHXHXNFERRJ-UJCCJREASA-N
MW465.55 g/mol
LogP5.77
Rot. Bonds6

About (3aR,7R,7aS)-6-ethenyl-7-(2-hydroxy-4-phenylmethoxyphenyl)-7a-methyl-2-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione

(3aR,7R,7aS)-6-ethenyl-7-(2-hydroxy-4-phenylmethoxyphenyl)-7a-methyl-2-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 6637386) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is (3aR,7R,7aS)-6-ethenyl-7-(2-hydroxy-4-phenylmethoxyphenyl)-7a-methyl-2-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7R,7aS)-6-ethenyl-7-(2-hydroxy-4-phenylmethoxyphenyl)-7a-methyl-2-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
PubChem CID6637386
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Name(3aR,7R,7aS)-6-ethenyl-7-(2-hydroxy-4-phenylmethoxyphenyl)-7a-methyl-2-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC=CC1=CC[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@]2(C)[C@H]1c1ccc(OCc2ccccc2)cc1O
InChIInChI=1S/C30H27NO4/c1-3-21-14-17-25-28(33)31(22-12-8-5-9-13-22)29(34)30(25,2)27(21)24-16-15-23(18-26(24)32)35-19-20-10-6-4-7-11-20/h3-16,18,25,27,32H,1,17,19H2,2H3/t25-,27+,30+/m0/s1
InChIKeyDCSCHXHXNFERRJ-UJCCJREASA-N
XLogP5.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6657217
6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4085323
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637041
2-(3-chloro-4-fluorophenyl)-6-ethenyl-7-(2-hydroxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 3674156
2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 4136197
(1R,10R,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640586
7-(5-bromo-2-hydroxyphenyl)-2-(3-chloro-4-fluorophenyl)-6-ethenyl-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 4620736
6-(2-hydroxy-4-phenylmethoxyphenyl)-2,8-dimethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4520022
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2,6a-dimethyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656048
(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-2,6-dimethoxyphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6637276
(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-3,5-dimethoxyphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6637278
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-(2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655713

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aS)-6-ethenyl-7-(2-hydroxy-4-phenylmethoxyphenyl)-7a-methyl-2-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of (3aR,7R,7aS)-6-ethenyl-7-(2-hydroxy-4-phenylmethoxyphenyl)-7a-methyl-2-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione (CID 6637386) is (3aR,7R,7aS)-6-ethenyl-7-(2-hydroxy-4-phenylmethoxyphenyl)-7a-methyl-2-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for (3aR,7R,7aS)-6-ethenyl-7-(2-hydroxy-4-phenylmethoxyphenyl)-7a-methyl-2-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for (3aR,7R,7aS)-6-ethenyl-7-(2-hydroxy-4-phenylmethoxyphenyl)-7a-methyl-2-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione is C=CC1=CC[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@]2(C)[C@H]1c1ccc(OCc2ccccc2)cc1O.
What is the InChIKey of (3aR,7R,7aS)-6-ethenyl-7-(2-hydroxy-4-phenylmethoxyphenyl)-7a-methyl-2-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is DCSCHXHXNFERRJ-UJCCJREASA-N. The full InChI is InChI=1S/C30H27NO4/c1-3-21-14-17-25-28(33)31(22-12-8-5-9-13-22)29(34)30(25,2)27(21)24-16-15-23(18-26(24)32)35-19-20-10-6-4-7-11-20/h3-16,18,25,27,32H,1,17,19H2,2H3/t25-,27+,30+/m0/s1.
What are the key properties of (3aR,7R,7aS)-6-ethenyl-7-(2-hydroxy-4-phenylmethoxyphenyl)-7a-methyl-2-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
(3aR,7R,7aS)-6-ethenyl-7-(2-hydroxy-4-phenylmethoxyphenyl)-7a-methyl-2-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 465.55 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aS)-6-ethenyl-7-(2-hydroxy-4-phenylmethoxyphenyl)-7a-methyl-2-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 6637386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).