ethyl (1R,4aR,4bR,8R,8aS,10aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-cyano-1,4a-dimethyl-7-methylidene-2-oxo-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate

C38H49NO4Si — CID 10722436

IUPACethyl (1R,4aR,4bR,8R,8aS,10aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-cyano-1,4a-dimethyl-7-methylidene-2-oxo-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate
SMILESC=C1CC[C@@H]2[C@@]3(C)CCC(=O)[C@](C)(C(=O)OCC)[C@@H]3CC[C@@]2(C#N)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C38H49NO4Si/c1-8-42-34(41)37(7)31-21-24-38(26-39)30(27(2)19-20-32(38)36(31,6)23-22-33(37)40)25-43-44(35(3,4)5,28-15-11-9-12-16-28)29-17-13-10-14-18-29/h9-18,30-32H,2,8,19-25H2,1,3-7H3/t30-,31-,32-,36+,37-,38-/m1/s1
InChIKeyDPSYZLIDOZRMFB-CCCMRDRISA-N
MW611.90 g/mol
LogP7.00
Rot. Bonds7

About ethyl (1R,4aR,4bR,8R,8aS,10aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-cyano-1,4a-dimethyl-7-methylidene-2-oxo-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate

ethyl (1R,4aR,4bR,8R,8aS,10aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-cyano-1,4a-dimethyl-7-methylidene-2-oxo-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate (PubChem CID 10722436) has the molecular formula C38H49NO4Si and a molecular weight of 611.90 g/mol. Its IUPAC name is ethyl (1R,4aR,4bR,8R,8aS,10aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-cyano-1,4a-dimethyl-7-methylidene-2-oxo-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4aR,4bR,8R,8aS,10aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-cyano-1,4a-dimethyl-7-methylidene-2-oxo-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate
PubChem CID10722436
Molecular FormulaC38H49NO4Si
Molecular Weight611.90 g/mol
Exact Mass611.34
IUPAC Nameethyl (1R,4aR,4bR,8R,8aS,10aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-cyano-1,4a-dimethyl-7-methylidene-2-oxo-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate
SMILESC=C1CC[C@@H]2[C@@]3(C)CCC(=O)[C@](C)(C(=O)OCC)[C@@H]3CC[C@@]2(C#N)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C38H49NO4Si/c1-8-42-34(41)37(7)31-21-24-38(26-39)30(27(2)19-20-32(38)36(31,6)23-22-33(37)40)25-43-44(35(3,4)5,28-15-11-9-12-16-28)29-17-13-10-14-18-29/h9-18,30-32H,2,8,19-25H2,1,3-7H3/t30-,31-,32-,36+,37-,38-/m1/s1
InChIKeyDPSYZLIDOZRMFB-CCCMRDRISA-N
XLogP7.00
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.90
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (1R,4aR,4bR,8R,8aS,10aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-cyano-1,4a-dimethyl-7-methylidene-2-oxo-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate with MolForge

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Related Compounds

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2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethoxy-tert-butyl-diphenylsilane
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CID 66588772
ethyl (4S,4aS,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-6-carboxylate
CID 102260340
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ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
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ethyl 4-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-azaspiro[4.5]decan-7-yl]-2-cyanobutanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4aR,4bR,8R,8aS,10aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-cyano-1,4a-dimethyl-7-methylidene-2-oxo-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate?
The IUPAC name of ethyl (1R,4aR,4bR,8R,8aS,10aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-cyano-1,4a-dimethyl-7-methylidene-2-oxo-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate (CID 10722436) is ethyl (1R,4aR,4bR,8R,8aS,10aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-cyano-1,4a-dimethyl-7-methylidene-2-oxo-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate.
What is the SMILES notation for ethyl (1R,4aR,4bR,8R,8aS,10aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-cyano-1,4a-dimethyl-7-methylidene-2-oxo-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate?
The canonical SMILES for ethyl (1R,4aR,4bR,8R,8aS,10aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-cyano-1,4a-dimethyl-7-methylidene-2-oxo-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate is C=C1CC[C@@H]2[C@@]3(C)CCC(=O)[C@](C)(C(=O)OCC)[C@@H]3CC[C@@]2(C#N)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl (1R,4aR,4bR,8R,8aS,10aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-cyano-1,4a-dimethyl-7-methylidene-2-oxo-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate?
The InChIKey is DPSYZLIDOZRMFB-CCCMRDRISA-N. The full InChI is InChI=1S/C38H49NO4Si/c1-8-42-34(41)37(7)31-21-24-38(26-39)30(27(2)19-20-32(38)36(31,6)23-22-33(37)40)25-43-44(35(3,4)5,28-15-11-9-12-16-28)29-17-13-10-14-18-29/h9-18,30-32H,2,8,19-25H2,1,3-7H3/t30-,31-,32-,36+,37-,38-/m1/s1.
What are the key properties of ethyl (1R,4aR,4bR,8R,8aS,10aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-cyano-1,4a-dimethyl-7-methylidene-2-oxo-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate?
ethyl (1R,4aR,4bR,8R,8aS,10aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-cyano-1,4a-dimethyl-7-methylidene-2-oxo-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate has a molecular weight of 611.90 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4aR,4bR,8R,8aS,10aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-cyano-1,4a-dimethyl-7-methylidene-2-oxo-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate is sourced from PubChem (CID 10722436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).