methyl (1R,4aS,4bR,6R,8R,8aS,10aS)-8-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1,4a,6-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10a-octahydro-4H-phenanthrene-1-carboxylate

C27H44O6Si — CID 11225640

IUPACmethyl (1R,4aS,4bR,6R,8R,8aS,10aS)-8-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1,4a,6-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10a-octahydro-4H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)C=C(O[Si](C)(C)C(C)(C)C)C[C@@]2(C)[C@@H]3C[C@@H](C)C[C@@H](OC(C)=O)[C@H]3CC(=O)[C@@H]21
InChIInChI=1S/C27H44O6Si/c1-16-11-20-19(22(12-16)32-17(2)28)13-21(29)23-26(20,6)14-18(15-27(23,7)24(30)31-8)33-34(9,10)25(3,4)5/h15-16,19-20,22-23H,11-14H2,1-10H3/t16-,19+,20-,22-,23+,26+,27-/m1/s1
InChIKeyVZMPPQKWVKRXBY-HCZBUBFUSA-N
MW492.73 g/mol
LogP5.66
Rot. Bonds4

About methyl (1R,4aS,4bR,6R,8R,8aS,10aS)-8-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1,4a,6-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10a-octahydro-4H-phenanthrene-1-carboxylate

methyl (1R,4aS,4bR,6R,8R,8aS,10aS)-8-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1,4a,6-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10a-octahydro-4H-phenanthrene-1-carboxylate (PubChem CID 11225640) has the molecular formula C27H44O6Si and a molecular weight of 492.73 g/mol. Its IUPAC name is methyl (1R,4aS,4bR,6R,8R,8aS,10aS)-8-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1,4a,6-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10a-octahydro-4H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,4bR,6R,8R,8aS,10aS)-8-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1,4a,6-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10a-octahydro-4H-phenanthrene-1-carboxylate
PubChem CID11225640
Molecular FormulaC27H44O6Si
Molecular Weight492.73 g/mol
Exact Mass492.29
IUPAC Namemethyl (1R,4aS,4bR,6R,8R,8aS,10aS)-8-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1,4a,6-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10a-octahydro-4H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)C=C(O[Si](C)(C)C(C)(C)C)C[C@@]2(C)[C@@H]3C[C@@H](C)C[C@@H](OC(C)=O)[C@H]3CC(=O)[C@@H]21
InChIInChI=1S/C27H44O6Si/c1-16-11-20-19(22(12-16)32-17(2)28)13-21(29)23-26(20,6)14-18(15-27(23,7)24(30)31-8)33-34(9,10)25(3,4)5/h15-16,19-20,22-23H,11-14H2,1-10H3/t16-,19+,20-,22-,23+,26+,27-/m1/s1
InChIKeyVZMPPQKWVKRXBY-HCZBUBFUSA-N
XLogP5.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.73
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,4aS,4bR,6R,8R,8aS,10aS)-8-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1,4a,6-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10a-octahydro-4H-phenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,4bR,6R,8R,8aS,10aS)-8-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1,4a,6-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10a-octahydro-4H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,4bR,6R,8R,8aS,10aS)-8-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1,4a,6-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10a-octahydro-4H-phenanthrene-1-carboxylate (CID 11225640) is methyl (1R,4aS,4bR,6R,8R,8aS,10aS)-8-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1,4a,6-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10a-octahydro-4H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS,4bR,6R,8R,8aS,10aS)-8-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1,4a,6-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10a-octahydro-4H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,4bR,6R,8R,8aS,10aS)-8-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1,4a,6-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10a-octahydro-4H-phenanthrene-1-carboxylate is COC(=O)[C@]1(C)C=C(O[Si](C)(C)C(C)(C)C)C[C@@]2(C)[C@@H]3C[C@@H](C)C[C@@H](OC(C)=O)[C@H]3CC(=O)[C@@H]21.
What is the InChIKey of methyl (1R,4aS,4bR,6R,8R,8aS,10aS)-8-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1,4a,6-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10a-octahydro-4H-phenanthrene-1-carboxylate?
The InChIKey is VZMPPQKWVKRXBY-HCZBUBFUSA-N. The full InChI is InChI=1S/C27H44O6Si/c1-16-11-20-19(22(12-16)32-17(2)28)13-21(29)23-26(20,6)14-18(15-27(23,7)24(30)31-8)33-34(9,10)25(3,4)5/h15-16,19-20,22-23H,11-14H2,1-10H3/t16-,19+,20-,22-,23+,26+,27-/m1/s1.
What are the key properties of methyl (1R,4aS,4bR,6R,8R,8aS,10aS)-8-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1,4a,6-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10a-octahydro-4H-phenanthrene-1-carboxylate?
methyl (1R,4aS,4bR,6R,8R,8aS,10aS)-8-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1,4a,6-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10a-octahydro-4H-phenanthrene-1-carboxylate has a molecular weight of 492.73 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,4bR,6R,8R,8aS,10aS)-8-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1,4a,6-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10a-octahydro-4H-phenanthrene-1-carboxylate is sourced from PubChem (CID 11225640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).