10-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-7-methoxy-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione

C25H35NO4Si — CID 11711892

IUPAC10-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-7-methoxy-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione
SMILESCCN1C(=O)C2CC(O[Si](C)(C)C(C)(C)C)=C3c4ccc(OC)cc4CCC3C2C1=O
InChIInChI=1S/C25H35NO4Si/c1-8-26-23(27)19-14-20(30-31(6,7)25(2,3)4)21-17-12-10-16(29-5)13-15(17)9-11-18(21)22(19)24(26)28/h10,12-13,18-19,22H,8-9,11,14H2,1-7H3
InChIKeyQXUHUBSOGKDCSW-UHFFFAOYSA-N
MW441.64 g/mol
LogP5.02
Rot. Bonds4

About 10-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-7-methoxy-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione

10-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-7-methoxy-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione (PubChem CID 11711892) has the molecular formula C25H35NO4Si and a molecular weight of 441.64 g/mol. Its IUPAC name is 10-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-7-methoxy-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione.

Molecular Properties

Compound Name10-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-7-methoxy-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione
PubChem CID11711892
Molecular FormulaC25H35NO4Si
Molecular Weight441.64 g/mol
Exact Mass441.23
IUPAC Name10-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-7-methoxy-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione
SMILESCCN1C(=O)C2CC(O[Si](C)(C)C(C)(C)C)=C3c4ccc(OC)cc4CCC3C2C1=O
InChIInChI=1S/C25H35NO4Si/c1-8-26-23(27)19-14-20(30-31(6,7)25(2,3)4)21-17-12-10-16(29-5)13-15(17)9-11-18(21)22(19)24(26)28/h10,12-13,18-19,22H,8-9,11,14H2,1-7H3
InChIKeyQXUHUBSOGKDCSW-UHFFFAOYSA-N
XLogP5.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.64
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-7-methoxy-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-7-methoxy-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione?
The IUPAC name of 10-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-7-methoxy-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione (CID 11711892) is 10-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-7-methoxy-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione.
What is the SMILES notation for 10-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-7-methoxy-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione?
The canonical SMILES for 10-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-7-methoxy-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione is CCN1C(=O)C2CC(O[Si](C)(C)C(C)(C)C)=C3c4ccc(OC)cc4CCC3C2C1=O.
What is the InChIKey of 10-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-7-methoxy-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione?
The InChIKey is QXUHUBSOGKDCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4Si/c1-8-26-23(27)19-14-20(30-31(6,7)25(2,3)4)21-17-12-10-16(29-5)13-15(17)9-11-18(21)22(19)24(26)28/h10,12-13,18-19,22H,8-9,11,14H2,1-7H3.
What are the key properties of 10-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-7-methoxy-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione?
10-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-7-methoxy-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione has a molecular weight of 441.64 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-7-methoxy-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione is sourced from PubChem (CID 11711892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).