(1R,2S)-2-ethyl-5-hydroxy-6,11-dioxo-1-trimethylsilyloxy-3,4-dihydro-2H-tetracene-1-carbonitrile

C24H25NO4Si — CID 70505253

IUPAC(1R,2S)-2-ethyl-5-hydroxy-6,11-dioxo-1-trimethylsilyloxy-3,4-dihydro-2H-tetracene-1-carbonitrile
SMILESCC[C@H]1CCc2c(cc3c(c2O)C(=O)c2ccccc2C3=O)[C@]1(C#N)O[Si](C)(C)C
InChIInChI=1S/C24H25NO4Si/c1-5-14-10-11-17-19(24(14,13-25)29-30(2,3)4)12-18-20(23(17)28)22(27)16-9-7-6-8-15(16)21(18)26/h6-9,12,14,28H,5,10-11H2,1-4H3/t14-,24+/m0/s1
InChIKeyCBMNOUHZNJROFT-LFPIHBKWSA-N
MW419.55 g/mol
LogP4.71
Rot. Bonds3

About (1R,2S)-2-ethyl-5-hydroxy-6,11-dioxo-1-trimethylsilyloxy-3,4-dihydro-2H-tetracene-1-carbonitrile

(1R,2S)-2-ethyl-5-hydroxy-6,11-dioxo-1-trimethylsilyloxy-3,4-dihydro-2H-tetracene-1-carbonitrile (PubChem CID 70505253) has the molecular formula C24H25NO4Si and a molecular weight of 419.55 g/mol. Its IUPAC name is (1R,2S)-2-ethyl-5-hydroxy-6,11-dioxo-1-trimethylsilyloxy-3,4-dihydro-2H-tetracene-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S)-2-ethyl-5-hydroxy-6,11-dioxo-1-trimethylsilyloxy-3,4-dihydro-2H-tetracene-1-carbonitrile
PubChem CID70505253
Molecular FormulaC24H25NO4Si
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Name(1R,2S)-2-ethyl-5-hydroxy-6,11-dioxo-1-trimethylsilyloxy-3,4-dihydro-2H-tetracene-1-carbonitrile
SMILESCC[C@H]1CCc2c(cc3c(c2O)C(=O)c2ccccc2C3=O)[C@]1(C#N)O[Si](C)(C)C
InChIInChI=1S/C24H25NO4Si/c1-5-14-10-11-17-19(24(14,13-25)29-30(2,3)4)12-18-20(23(17)28)22(27)16-9-7-6-8-15(16)21(18)26/h6-9,12,14,28H,5,10-11H2,1-4H3/t14-,24+/m0/s1
InChIKeyCBMNOUHZNJROFT-LFPIHBKWSA-N
XLogP4.71
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-ethyl-5-hydroxy-6,11-dioxo-1-trimethylsilyloxy-3,4-dihydro-2H-tetracene-1-carbonitrile?
The IUPAC name of (1R,2S)-2-ethyl-5-hydroxy-6,11-dioxo-1-trimethylsilyloxy-3,4-dihydro-2H-tetracene-1-carbonitrile (CID 70505253) is (1R,2S)-2-ethyl-5-hydroxy-6,11-dioxo-1-trimethylsilyloxy-3,4-dihydro-2H-tetracene-1-carbonitrile.
What is the SMILES notation for (1R,2S)-2-ethyl-5-hydroxy-6,11-dioxo-1-trimethylsilyloxy-3,4-dihydro-2H-tetracene-1-carbonitrile?
The canonical SMILES for (1R,2S)-2-ethyl-5-hydroxy-6,11-dioxo-1-trimethylsilyloxy-3,4-dihydro-2H-tetracene-1-carbonitrile is CC[C@H]1CCc2c(cc3c(c2O)C(=O)c2ccccc2C3=O)[C@]1(C#N)O[Si](C)(C)C.
What is the InChIKey of (1R,2S)-2-ethyl-5-hydroxy-6,11-dioxo-1-trimethylsilyloxy-3,4-dihydro-2H-tetracene-1-carbonitrile?
The InChIKey is CBMNOUHZNJROFT-LFPIHBKWSA-N. The full InChI is InChI=1S/C24H25NO4Si/c1-5-14-10-11-17-19(24(14,13-25)29-30(2,3)4)12-18-20(23(17)28)22(27)16-9-7-6-8-15(16)21(18)26/h6-9,12,14,28H,5,10-11H2,1-4H3/t14-,24+/m0/s1.
What are the key properties of (1R,2S)-2-ethyl-5-hydroxy-6,11-dioxo-1-trimethylsilyloxy-3,4-dihydro-2H-tetracene-1-carbonitrile?
(1R,2S)-2-ethyl-5-hydroxy-6,11-dioxo-1-trimethylsilyloxy-3,4-dihydro-2H-tetracene-1-carbonitrile has a molecular weight of 419.55 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-ethyl-5-hydroxy-6,11-dioxo-1-trimethylsilyloxy-3,4-dihydro-2H-tetracene-1-carbonitrile is sourced from PubChem (CID 70505253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).