(1R,3aR,6aR)-5-(2,4-dimethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C28H21NO7 — CID 6581430

IUPAC(1R,3aR,6aR)-5-(2,4-dimethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@H]3c3ccccc3)C(=O)c3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C28H21NO7/c1-34-16-12-13-19(20(14-16)35-2)29-26(32)21-22(27(29)33)28(36-23(21)15-8-4-3-5-9-15)24(30)17-10-6-7-11-18(17)25(28)31/h3-14,21-23H,1-2H3/t21-,22+,23+/m1/s1
InChIKeyBNLUUXSORDROHV-VJBWXMMDSA-N
MW483.48 g/mol
LogP3.40
Rot. Bonds4

About (1R,3aR,6aR)-5-(2,4-dimethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1R,3aR,6aR)-5-(2,4-dimethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 6581430) has the molecular formula C28H21NO7 and a molecular weight of 483.48 g/mol. Its IUPAC name is (1R,3aR,6aR)-5-(2,4-dimethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name(1R,3aR,6aR)-5-(2,4-dimethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID6581430
Molecular FormulaC28H21NO7
Molecular Weight483.48 g/mol
Exact Mass483.13
IUPAC Name(1R,3aR,6aR)-5-(2,4-dimethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@H]3c3ccccc3)C(=O)c3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C28H21NO7/c1-34-16-12-13-19(20(14-16)35-2)29-26(32)21-22(27(29)33)28(36-23(21)15-8-4-3-5-9-15)24(30)17-10-6-7-11-18(17)25(28)31/h3-14,21-23H,1-2H3/t21-,22+,23+/m1/s1
InChIKeyBNLUUXSORDROHV-VJBWXMMDSA-N
XLogP3.40
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-(2,4-dimethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 3836055
(1R,3aR,6aS)-1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 51574848
5-(2-methoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 4616731
(1R,3aR,6aS)-5-(3-methoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 51580202
(1R,3aR,6aS)-1-(4-chlorophenyl)-5-(2-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98133988
(1R,3aS,6aS)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 124712768
(1R,3aR,6aR)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27871302
(1R,3aS,6aS)-5-(2-methoxyphenyl)-1-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 124723567
(1S,3aS,6aR)-5-(2-methoxy-4-nitrophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98216392
(1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 124795292
(1R,3aR,6aR)-5-(4-chlorophenyl)-1-(4-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27760686
5-(4-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 2840582

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aR)-5-(2,4-dimethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of (1R,3aR,6aR)-5-(2,4-dimethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 6581430) is (1R,3aR,6aR)-5-(2,4-dimethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.
What is the SMILES notation for (1R,3aR,6aR)-5-(2,4-dimethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for (1R,3aR,6aR)-5-(2,4-dimethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@H]3c3ccccc3)C(=O)c3ccccc3C2=O)c(OC)c1.
What is the InChIKey of (1R,3aR,6aR)-5-(2,4-dimethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is BNLUUXSORDROHV-VJBWXMMDSA-N. The full InChI is InChI=1S/C28H21NO7/c1-34-16-12-13-19(20(14-16)35-2)29-26(32)21-22(27(29)33)28(36-23(21)15-8-4-3-5-9-15)24(30)17-10-6-7-11-18(17)25(28)31/h3-14,21-23H,1-2H3/t21-,22+,23+/m1/s1.
What are the key properties of (1R,3aR,6aR)-5-(2,4-dimethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1R,3aR,6aR)-5-(2,4-dimethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 483.48 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aR)-5-(2,4-dimethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 6581430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).