(4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one

C24H42O2Si — CID 59214813

IUPAC(4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
SMILESCC1(C)C(=O)CC[C@]2(C)C3=CCCC[C@]3(CO[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C24H42O2Si/c1-21(2,3)27(7,8)26-17-24-14-10-9-11-19(24)23(6)15-13-20(25)22(4,5)18(23)12-16-24/h11,18H,9-10,12-17H2,1-8H3/t18-,23-,24+/m0/s1
InChIKeyKNLUYUOSTLKQQS-GKVQRAMASA-N
MW390.68 g/mol
LogP6.91
Rot. Bonds3

About (4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one

(4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one (PubChem CID 59214813) has the molecular formula C24H42O2Si and a molecular weight of 390.68 g/mol. Its IUPAC name is (4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
PubChem CID59214813
Molecular FormulaC24H42O2Si
Molecular Weight390.68 g/mol
Exact Mass390.30
IUPAC Name(4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
SMILESCC1(C)C(=O)CC[C@]2(C)C3=CCCC[C@]3(CO[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C24H42O2Si/c1-21(2,3)27(7,8)26-17-24-14-10-9-11-19(24)23(6)15-13-20(25)22(4,5)18(23)12-16-24/h11,18H,9-10,12-17H2,1-8H3/t18-,23-,24+/m0/s1
InChIKeyKNLUYUOSTLKQQS-GKVQRAMASA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.68
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one?
The IUPAC name of (4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one (CID 59214813) is (4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one.
What is the SMILES notation for (4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one?
The canonical SMILES for (4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one is CC1(C)C(=O)CC[C@]2(C)C3=CCCC[C@]3(CO[Si](C)(C)C(C)(C)C)CC[C@@H]12.
What is the InChIKey of (4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one?
The InChIKey is KNLUYUOSTLKQQS-GKVQRAMASA-N. The full InChI is InChI=1S/C24H42O2Si/c1-21(2,3)27(7,8)26-17-24-14-10-9-11-19(24)23(6)15-13-20(25)22(4,5)18(23)12-16-24/h11,18H,9-10,12-17H2,1-8H3/t18-,23-,24+/m0/s1.
What are the key properties of (4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one?
(4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one has a molecular weight of 390.68 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one is sourced from PubChem (CID 59214813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).