(7R,7aS,10aS)-9-tert-butyl-7-hydroxy-7-phenyl-1,2,3,7a,10a,10b-hexahydrophenaleno[1,2-c]pyrrole-8,10-dione

C25H27NO3 — CID 134954383

IUPAC(7R,7aS,10aS)-9-tert-butyl-7-hydroxy-7-phenyl-1,2,3,7a,10a,10b-hexahydrophenaleno[1,2-c]pyrrole-8,10-dione
SMILESCC(C)(C)N1C(=O)[C@H]2C3CCCc4cccc(c43)[C@](O)(c3ccccc3)[C@H]2C1=O
InChIInChI=1S/C25H27NO3/c1-24(2,3)26-22(27)20-17-13-7-9-15-10-8-14-18(19(15)17)25(29,21(20)23(26)28)16-11-5-4-6-12-16/h4-6,8,10-12,14,17,20-21,29H,7,9,13H2,1-3H3/t17?,20-,21+,25+/m0/s1
InChIKeyYPOPRANUAUTYGP-COXPAHOASA-N
MW389.50 g/mol
LogP3.76
Rot. Bonds1

About (7R,7aS,10aS)-9-tert-butyl-7-hydroxy-7-phenyl-1,2,3,7a,10a,10b-hexahydrophenaleno[1,2-c]pyrrole-8,10-dione

(7R,7aS,10aS)-9-tert-butyl-7-hydroxy-7-phenyl-1,2,3,7a,10a,10b-hexahydrophenaleno[1,2-c]pyrrole-8,10-dione (PubChem CID 134954383) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (7R,7aS,10aS)-9-tert-butyl-7-hydroxy-7-phenyl-1,2,3,7a,10a,10b-hexahydrophenaleno[1,2-c]pyrrole-8,10-dione.

Molecular Properties

Compound Name(7R,7aS,10aS)-9-tert-butyl-7-hydroxy-7-phenyl-1,2,3,7a,10a,10b-hexahydrophenaleno[1,2-c]pyrrole-8,10-dione
PubChem CID134954383
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name(7R,7aS,10aS)-9-tert-butyl-7-hydroxy-7-phenyl-1,2,3,7a,10a,10b-hexahydrophenaleno[1,2-c]pyrrole-8,10-dione
SMILESCC(C)(C)N1C(=O)[C@H]2C3CCCc4cccc(c43)[C@](O)(c3ccccc3)[C@H]2C1=O
InChIInChI=1S/C25H27NO3/c1-24(2,3)26-22(27)20-17-13-7-9-15-10-8-14-18(19(15)17)25(29,21(20)23(26)28)16-11-5-4-6-12-16/h4-6,8,10-12,14,17,20-21,29H,7,9,13H2,1-3H3/t17?,20-,21+,25+/m0/s1
InChIKeyYPOPRANUAUTYGP-COXPAHOASA-N
XLogP3.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7R,7aS,10aS)-9-tert-butyl-7-hydroxy-7-phenyl-1,2,3,7a,10a,10b-hexahydrophenaleno[1,2-c]pyrrole-8,10-dione with MolForge

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Related Compounds

1-Amino-8-hydroxy-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 360116
1-Hydroxy-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 14267445
1-Hydroxy-17-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101856283
17-Tert-butyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101856284
17-Cyclohexyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101856285
17-Benzyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101856286
17-Benzhydryl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101856287
(3aS,4R,9aS)-2-tert-butyl-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione
CID 132599616
(3aS,4R,9aS)-2-tert-butyl-4-(3,5-ditert-butylphenyl)-4-hydroxy-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione
CID 132599623
(3aS,4R,9aS)-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione
CID 134954382
(15R,19R)-17-[2,6-di(propan-2-yl)phenyl]-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 139093666
17-Ethyl-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 139259815

Frequently Asked Questions

What is the IUPAC name of (7R,7aS,10aS)-9-tert-butyl-7-hydroxy-7-phenyl-1,2,3,7a,10a,10b-hexahydrophenaleno[1,2-c]pyrrole-8,10-dione?
The IUPAC name of (7R,7aS,10aS)-9-tert-butyl-7-hydroxy-7-phenyl-1,2,3,7a,10a,10b-hexahydrophenaleno[1,2-c]pyrrole-8,10-dione (CID 134954383) is (7R,7aS,10aS)-9-tert-butyl-7-hydroxy-7-phenyl-1,2,3,7a,10a,10b-hexahydrophenaleno[1,2-c]pyrrole-8,10-dione.
What is the SMILES notation for (7R,7aS,10aS)-9-tert-butyl-7-hydroxy-7-phenyl-1,2,3,7a,10a,10b-hexahydrophenaleno[1,2-c]pyrrole-8,10-dione?
The canonical SMILES for (7R,7aS,10aS)-9-tert-butyl-7-hydroxy-7-phenyl-1,2,3,7a,10a,10b-hexahydrophenaleno[1,2-c]pyrrole-8,10-dione is CC(C)(C)N1C(=O)[C@H]2C3CCCc4cccc(c43)[C@](O)(c3ccccc3)[C@H]2C1=O.
What is the InChIKey of (7R,7aS,10aS)-9-tert-butyl-7-hydroxy-7-phenyl-1,2,3,7a,10a,10b-hexahydrophenaleno[1,2-c]pyrrole-8,10-dione?
The InChIKey is YPOPRANUAUTYGP-COXPAHOASA-N. The full InChI is InChI=1S/C25H27NO3/c1-24(2,3)26-22(27)20-17-13-7-9-15-10-8-14-18(19(15)17)25(29,21(20)23(26)28)16-11-5-4-6-12-16/h4-6,8,10-12,14,17,20-21,29H,7,9,13H2,1-3H3/t17?,20-,21+,25+/m0/s1.
What are the key properties of (7R,7aS,10aS)-9-tert-butyl-7-hydroxy-7-phenyl-1,2,3,7a,10a,10b-hexahydrophenaleno[1,2-c]pyrrole-8,10-dione?
(7R,7aS,10aS)-9-tert-butyl-7-hydroxy-7-phenyl-1,2,3,7a,10a,10b-hexahydrophenaleno[1,2-c]pyrrole-8,10-dione has a molecular weight of 389.50 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,7aS,10aS)-9-tert-butyl-7-hydroxy-7-phenyl-1,2,3,7a,10a,10b-hexahydrophenaleno[1,2-c]pyrrole-8,10-dione is sourced from PubChem (CID 134954383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).