methyl 2-[(1S,2S,3R,4aS,4bR,6R,8R,8aS,10R,10aS)-3,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-1,2,4a,6-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-yl]acetate

C40H78O6Si3 — CID 25233516

IUPACmethyl 2-[(1S,2S,3R,4aS,4bR,6R,8R,8aS,10R,10aS)-3,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-1,2,4a,6-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-yl]acetate
SMILESCOC(=O)C[C@@]1(C)[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](C[C@@H](C)C[C@H]3O[Si](C)(C)C(C)(C)C)[C@]2(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C=O
InChIInChI=1S/C40H78O6Si3/c1-27-21-29-28(30(22-27)44-47(15,16)35(2,3)4)23-31(45-48(17,18)36(5,6)7)34-38(29,11)24-32(46-49(19,20)37(8,9)10)40(13,26-41)39(34,12)25-33(42)43-14/h26-32,34H,21-25H2,1-20H3/t27-,28+,29-,30-,31-,32-,34+,38+,39+,40-/m1/s1
InChIKeyKAUPNNWVBYBWCG-MRQMFSGLSA-N
MW739.32 g/mol
LogP11.02
Rot. Bonds9

About methyl 2-[(1S,2S,3R,4aS,4bR,6R,8R,8aS,10R,10aS)-3,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-1,2,4a,6-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-yl]acetate

methyl 2-[(1S,2S,3R,4aS,4bR,6R,8R,8aS,10R,10aS)-3,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-1,2,4a,6-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-yl]acetate (PubChem CID 25233516) has the molecular formula C40H78O6Si3 and a molecular weight of 739.32 g/mol. Its IUPAC name is methyl 2-[(1S,2S,3R,4aS,4bR,6R,8R,8aS,10R,10aS)-3,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-1,2,4a,6-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,3R,4aS,4bR,6R,8R,8aS,10R,10aS)-3,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-1,2,4a,6-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-yl]acetate
PubChem CID25233516
Molecular FormulaC40H78O6Si3
Molecular Weight739.32 g/mol
Exact Mass738.51
IUPAC Namemethyl 2-[(1S,2S,3R,4aS,4bR,6R,8R,8aS,10R,10aS)-3,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-1,2,4a,6-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-yl]acetate
SMILESCOC(=O)C[C@@]1(C)[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](C[C@@H](C)C[C@H]3O[Si](C)(C)C(C)(C)C)[C@]2(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C=O
InChIInChI=1S/C40H78O6Si3/c1-27-21-29-28(30(22-27)44-47(15,16)35(2,3)4)23-31(45-48(17,18)36(5,6)7)34-38(29,11)24-32(46-49(19,20)37(8,9)10)40(13,26-41)39(34,12)25-33(42)43-14/h26-32,34H,21-25H2,1-20H3/t27-,28+,29-,30-,31-,32-,34+,38+,39+,40-/m1/s1
InChIKeyKAUPNNWVBYBWCG-MRQMFSGLSA-N
XLogP11.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.32
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,2S,3R,4aS,4bR,6R,8R,8aS,10R,10aS)-3,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-1,2,4a,6-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,3R,4aS,4bR,6R,8R,8aS,10R,10aS)-3,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-1,2,4a,6-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-yl]acetate?
The IUPAC name of methyl 2-[(1S,2S,3R,4aS,4bR,6R,8R,8aS,10R,10aS)-3,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-1,2,4a,6-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-yl]acetate (CID 25233516) is methyl 2-[(1S,2S,3R,4aS,4bR,6R,8R,8aS,10R,10aS)-3,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-1,2,4a,6-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S,3R,4aS,4bR,6R,8R,8aS,10R,10aS)-3,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-1,2,4a,6-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2S,3R,4aS,4bR,6R,8R,8aS,10R,10aS)-3,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-1,2,4a,6-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-yl]acetate is COC(=O)C[C@@]1(C)[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](C[C@@H](C)C[C@H]3O[Si](C)(C)C(C)(C)C)[C@]2(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C=O.
What is the InChIKey of methyl 2-[(1S,2S,3R,4aS,4bR,6R,8R,8aS,10R,10aS)-3,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-1,2,4a,6-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-yl]acetate?
The InChIKey is KAUPNNWVBYBWCG-MRQMFSGLSA-N. The full InChI is InChI=1S/C40H78O6Si3/c1-27-21-29-28(30(22-27)44-47(15,16)35(2,3)4)23-31(45-48(17,18)36(5,6)7)34-38(29,11)24-32(46-49(19,20)37(8,9)10)40(13,26-41)39(34,12)25-33(42)43-14/h26-32,34H,21-25H2,1-20H3/t27-,28+,29-,30-,31-,32-,34+,38+,39+,40-/m1/s1.
What are the key properties of methyl 2-[(1S,2S,3R,4aS,4bR,6R,8R,8aS,10R,10aS)-3,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-1,2,4a,6-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-yl]acetate?
methyl 2-[(1S,2S,3R,4aS,4bR,6R,8R,8aS,10R,10aS)-3,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-1,2,4a,6-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-yl]acetate has a molecular weight of 739.32 g/mol, XLogP of 11.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,3R,4aS,4bR,6R,8R,8aS,10R,10aS)-3,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-1,2,4a,6-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-yl]acetate is sourced from PubChem (CID 25233516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).