7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one

C22H40O2Si — CID 3337458

IUPAC7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one
SMILESCC1CCC2C(CCC3CC(O[Si](C)(C)C(C)(C)C)CCC32C)C1=O
InChIInChI=1S/C22H40O2Si/c1-15-8-11-19-18(20(15)23)10-9-16-14-17(12-13-22(16,19)5)24-25(6,7)21(2,3)4/h15-19H,8-14H2,1-7H3
InChIKeyFHYDHWOQEDZZKA-UHFFFAOYSA-N
MW364.65 g/mol
LogP6.21
Rot. Bonds2

About 7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one

7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one (PubChem CID 3337458) has the molecular formula C22H40O2Si and a molecular weight of 364.65 g/mol. Its IUPAC name is 7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one.

Molecular Properties

Compound Name7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one
PubChem CID3337458
Molecular FormulaC22H40O2Si
Molecular Weight364.65 g/mol
Exact Mass364.28
IUPAC Name7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one
SMILESCC1CCC2C(CCC3CC(O[Si](C)(C)C(C)(C)C)CCC32C)C1=O
InChIInChI=1S/C22H40O2Si/c1-15-8-11-19-18(20(15)23)10-9-16-14-17(12-13-22(16,19)5)24-25(6,7)21(2,3)4/h15-19H,8-14H2,1-7H3
InChIKeyFHYDHWOQEDZZKA-UHFFFAOYSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.65
LogP ≤ 56.21
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 7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one?
The IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one (CID 3337458) is 7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one.
What is the SMILES notation for 7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one?
The canonical SMILES for 7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one is CC1CCC2C(CCC3CC(O[Si](C)(C)C(C)(C)C)CCC32C)C1=O.
What is the InChIKey of 7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one?
The InChIKey is FHYDHWOQEDZZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2Si/c1-15-8-11-19-18(20(15)23)10-9-16-14-17(12-13-22(16,19)5)24-25(6,7)21(2,3)4/h15-19H,8-14H2,1-7H3.
What are the key properties of 7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one?
7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one has a molecular weight of 364.65 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one is sourced from PubChem (CID 3337458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).