(4aR,4bS,8aR,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-1,1,4a-trimethyl-5,6,7,8,8a,9,10,10a-octahydro-4bH-phenanthren-2-one

C23H40O2Si — CID 10667274

IUPAC(4aR,4bS,8aR,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-1,1,4a-trimethyl-5,6,7,8,8a,9,10,10a-octahydro-4bH-phenanthren-2-one
SMILESCC1(C)C(=O)C(O[Si](C)(C)C(C)(C)C)=C[C@]2(C)[C@H]3CCCC[C@@H]3CC[C@@H]12
InChIInChI=1S/C23H40O2Si/c1-21(2,3)26(7,8)25-18-15-23(6)17-12-10-9-11-16(17)13-14-19(23)22(4,5)20(18)24/h15-17,19H,9-14H2,1-8H3/t16-,17+,19+,23-/m1/s1
InChIKeyJMSCOHAJZHYTKQ-GNVZTASGSA-N
MW376.66 g/mol
LogP6.72
Rot. Bonds2

About (4aR,4bS,8aR,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-1,1,4a-trimethyl-5,6,7,8,8a,9,10,10a-octahydro-4bH-phenanthren-2-one

(4aR,4bS,8aR,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-1,1,4a-trimethyl-5,6,7,8,8a,9,10,10a-octahydro-4bH-phenanthren-2-one (PubChem CID 10667274) has the molecular formula C23H40O2Si and a molecular weight of 376.66 g/mol. Its IUPAC name is (4aR,4bS,8aR,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-1,1,4a-trimethyl-5,6,7,8,8a,9,10,10a-octahydro-4bH-phenanthren-2-one.

Molecular Properties

Compound Name(4aR,4bS,8aR,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-1,1,4a-trimethyl-5,6,7,8,8a,9,10,10a-octahydro-4bH-phenanthren-2-one
PubChem CID10667274
Molecular FormulaC23H40O2Si
Molecular Weight376.66 g/mol
Exact Mass376.28
IUPAC Name(4aR,4bS,8aR,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-1,1,4a-trimethyl-5,6,7,8,8a,9,10,10a-octahydro-4bH-phenanthren-2-one
SMILESCC1(C)C(=O)C(O[Si](C)(C)C(C)(C)C)=C[C@]2(C)[C@H]3CCCC[C@@H]3CC[C@@H]12
InChIInChI=1S/C23H40O2Si/c1-21(2,3)26(7,8)25-18-15-23(6)17-12-10-9-11-16(17)13-14-19(23)22(4,5)20(18)24/h15-17,19H,9-14H2,1-8H3/t16-,17+,19+,23-/m1/s1
InChIKeyJMSCOHAJZHYTKQ-GNVZTASGSA-N
XLogP6.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.66
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,8aR,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-1,1,4a-trimethyl-5,6,7,8,8a,9,10,10a-octahydro-4bH-phenanthren-2-one?
The IUPAC name of (4aR,4bS,8aR,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-1,1,4a-trimethyl-5,6,7,8,8a,9,10,10a-octahydro-4bH-phenanthren-2-one (CID 10667274) is (4aR,4bS,8aR,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-1,1,4a-trimethyl-5,6,7,8,8a,9,10,10a-octahydro-4bH-phenanthren-2-one.
What is the SMILES notation for (4aR,4bS,8aR,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-1,1,4a-trimethyl-5,6,7,8,8a,9,10,10a-octahydro-4bH-phenanthren-2-one?
The canonical SMILES for (4aR,4bS,8aR,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-1,1,4a-trimethyl-5,6,7,8,8a,9,10,10a-octahydro-4bH-phenanthren-2-one is CC1(C)C(=O)C(O[Si](C)(C)C(C)(C)C)=C[C@]2(C)[C@H]3CCCC[C@@H]3CC[C@@H]12.
What is the InChIKey of (4aR,4bS,8aR,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-1,1,4a-trimethyl-5,6,7,8,8a,9,10,10a-octahydro-4bH-phenanthren-2-one?
The InChIKey is JMSCOHAJZHYTKQ-GNVZTASGSA-N. The full InChI is InChI=1S/C23H40O2Si/c1-21(2,3)26(7,8)25-18-15-23(6)17-12-10-9-11-16(17)13-14-19(23)22(4,5)20(18)24/h15-17,19H,9-14H2,1-8H3/t16-,17+,19+,23-/m1/s1.
What are the key properties of (4aR,4bS,8aR,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-1,1,4a-trimethyl-5,6,7,8,8a,9,10,10a-octahydro-4bH-phenanthren-2-one?
(4aR,4bS,8aR,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-1,1,4a-trimethyl-5,6,7,8,8a,9,10,10a-octahydro-4bH-phenanthren-2-one has a molecular weight of 376.66 g/mol, XLogP of 6.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,8aR,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-1,1,4a-trimethyl-5,6,7,8,8a,9,10,10a-octahydro-4bH-phenanthren-2-one is sourced from PubChem (CID 10667274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).