(1R,4aS,4bR,6R,8R,8aS,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one

C30H58O4Si2 — CID 45280037

IUPAC(1R,4aS,4bR,6R,8R,8aS,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@H](C)C[C@@H]2[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@](C)(CO)CC(=O)C[C@@]21C
InChIInChI=1S/C30H58O4Si2/c1-12-36(13-2,14-3)34-25-16-21(4)15-24-23(25)17-26(33-35(10,11)28(5,6)7)27-29(8,20-31)18-22(32)19-30(24,27)9/h21,23-27,31H,12-20H2,1-11H3/t21-,23+,24-,25-,26+,27-,29+,30+/m1/s1
InChIKeyMXPMFCPPGONLBB-JEWSKWQISA-N
MW538.96 g/mol
LogP7.82
Rot. Bonds8

About (1R,4aS,4bR,6R,8R,8aS,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one

(1R,4aS,4bR,6R,8R,8aS,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one (PubChem CID 45280037) has the molecular formula C30H58O4Si2 and a molecular weight of 538.96 g/mol. Its IUPAC name is (1R,4aS,4bR,6R,8R,8aS,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one.

Molecular Properties

Compound Name(1R,4aS,4bR,6R,8R,8aS,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one
PubChem CID45280037
Molecular FormulaC30H58O4Si2
Molecular Weight538.96 g/mol
Exact Mass538.39
IUPAC Name(1R,4aS,4bR,6R,8R,8aS,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@H](C)C[C@@H]2[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@](C)(CO)CC(=O)C[C@@]21C
InChIInChI=1S/C30H58O4Si2/c1-12-36(13-2,14-3)34-25-16-21(4)15-24-23(25)17-26(33-35(10,11)28(5,6)7)27-29(8,20-31)18-22(32)19-30(24,27)9/h21,23-27,31H,12-20H2,1-11H3/t21-,23+,24-,25-,26+,27-,29+,30+/m1/s1
InChIKeyMXPMFCPPGONLBB-JEWSKWQISA-N
XLogP7.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.96
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4aS,4bR,6R,8R,8aS,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,4bR,6R,8R,8aS,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one?
The IUPAC name of (1R,4aS,4bR,6R,8R,8aS,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one (CID 45280037) is (1R,4aS,4bR,6R,8R,8aS,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one.
What is the SMILES notation for (1R,4aS,4bR,6R,8R,8aS,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one?
The canonical SMILES for (1R,4aS,4bR,6R,8R,8aS,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one is CC[Si](CC)(CC)O[C@@H]1C[C@H](C)C[C@@H]2[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@](C)(CO)CC(=O)C[C@@]21C.
What is the InChIKey of (1R,4aS,4bR,6R,8R,8aS,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one?
The InChIKey is MXPMFCPPGONLBB-JEWSKWQISA-N. The full InChI is InChI=1S/C30H58O4Si2/c1-12-36(13-2,14-3)34-25-16-21(4)15-24-23(25)17-26(33-35(10,11)28(5,6)7)27-29(8,20-31)18-22(32)19-30(24,27)9/h21,23-27,31H,12-20H2,1-11H3/t21-,23+,24-,25-,26+,27-,29+,30+/m1/s1.
What are the key properties of (1R,4aS,4bR,6R,8R,8aS,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one?
(1R,4aS,4bR,6R,8R,8aS,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one has a molecular weight of 538.96 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,4bR,6R,8R,8aS,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one is sourced from PubChem (CID 45280037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).