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

C24H30O3Si — CID 10548689

IUPAC(4S,12bS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@H]2C1=CCC1=C2C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H30O3Si/c1-24(2,3)28(4,5)27-20-12-8-11-16-15(20)13-14-19-21(16)23(26)18-10-7-6-9-17(18)22(19)25/h6-7,9-10,13,16,20H,8,11-12,14H2,1-5H3/t16-,20-/m0/s1
InChIKeyLUPJKPBWWMECHU-JXFKEZNVSA-N
MW394.59 g/mol
LogP5.88
Rot. Bonds2

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

(4S,12bS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione (PubChem CID 10548689) has the molecular formula C24H30O3Si and a molecular weight of 394.59 g/mol. Its IUPAC name is (4S,12bS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name(4S,12bS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione
PubChem CID10548689
Molecular FormulaC24H30O3Si
Molecular Weight394.59 g/mol
Exact Mass394.20
IUPAC Name(4S,12bS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@H]2C1=CCC1=C2C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H30O3Si/c1-24(2,3)28(4,5)27-20-12-8-11-16-15(20)13-14-19-21(16)23(26)18-10-7-6-9-17(18)22(19)25/h6-7,9-10,13,16,20H,8,11-12,14H2,1-5H3/t16-,20-/m0/s1
InChIKeyLUPJKPBWWMECHU-JXFKEZNVSA-N
XLogP5.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.59
LogP ≤ 55.88
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 (4S,12bS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione?
The IUPAC name of (4S,12bS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione (CID 10548689) is (4S,12bS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione.
What is the SMILES notation for (4S,12bS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione?
The canonical SMILES for (4S,12bS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione is CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@H]2C1=CCC1=C2C(=O)c2ccccc2C1=O.
What is the InChIKey of (4S,12bS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione?
The InChIKey is LUPJKPBWWMECHU-JXFKEZNVSA-N. The full InChI is InChI=1S/C24H30O3Si/c1-24(2,3)28(4,5)27-20-12-8-11-16-15(20)13-14-19-21(16)23(26)18-10-7-6-9-17(18)22(19)25/h6-7,9-10,13,16,20H,8,11-12,14H2,1-5H3/t16-,20-/m0/s1.
What are the key properties of (4S,12bS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione?
(4S,12bS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione has a molecular weight of 394.59 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12bS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,6,12b-hexahydrobenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 10548689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).