(1R,3R,12bS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione

C25H32O3Si — CID 11133322

IUPAC(1R,3R,12bS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione
SMILESC[C@@H]1CC2=CCC3=C(C(=O)c4ccccc4C3=O)[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C25H32O3Si/c1-15-13-16-11-12-19-22(24(27)18-10-8-7-9-17(18)23(19)26)21(16)20(14-15)28-29(5,6)25(2,3)4/h7-11,15,20-21H,12-14H2,1-6H3/t15-,20-,21-/m1/s1
InChIKeyFQORCCGNBFTRBV-IPHXSNPTSA-N
MW408.61 g/mol
LogP6.13
Rot. Bonds2

About (1R,3R,12bS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione

(1R,3R,12bS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione (PubChem CID 11133322) has the molecular formula C25H32O3Si and a molecular weight of 408.61 g/mol. Its IUPAC name is (1R,3R,12bS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name(1R,3R,12bS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione
PubChem CID11133322
Molecular FormulaC25H32O3Si
Molecular Weight408.61 g/mol
Exact Mass408.21
IUPAC Name(1R,3R,12bS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione
SMILESC[C@@H]1CC2=CCC3=C(C(=O)c4ccccc4C3=O)[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C25H32O3Si/c1-15-13-16-11-12-19-22(24(27)18-10-8-7-9-17(18)23(19)26)21(16)20(14-15)28-29(5,6)25(2,3)4/h7-11,15,20-21H,12-14H2,1-6H3/t15-,20-,21-/m1/s1
InChIKeyFQORCCGNBFTRBV-IPHXSNPTSA-N
XLogP6.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,12bS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione?
The IUPAC name of (1R,3R,12bS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione (CID 11133322) is (1R,3R,12bS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione.
What is the SMILES notation for (1R,3R,12bS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione?
The canonical SMILES for (1R,3R,12bS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione is C[C@@H]1CC2=CCC3=C(C(=O)c4ccccc4C3=O)[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (1R,3R,12bS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione?
The InChIKey is FQORCCGNBFTRBV-IPHXSNPTSA-N. The full InChI is InChI=1S/C25H32O3Si/c1-15-13-16-11-12-19-22(24(27)18-10-8-7-9-17(18)23(19)26)21(16)20(14-15)28-29(5,6)25(2,3)4/h7-11,15,20-21H,12-14H2,1-6H3/t15-,20-,21-/m1/s1.
What are the key properties of (1R,3R,12bS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione?
(1R,3R,12bS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione has a molecular weight of 408.61 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,12bS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 11133322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).