tert-butyl-[[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane

C31H58O2Si2 — CID 554948

IUPACtert-butyl-[[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
SMILESCC12CCC(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12
InChIInChI=1S/C31H58O2Si2/c1-28(2,3)34(9,10)32-23-17-19-30(7)22(21-23)13-14-24-25-15-16-27(31(25,8)20-18-26(24)30)33-35(11,12)29(4,5)6/h21,23-27H,13-20H2,1-12H3
InChIKeyYTYCHVYDNYWMMF-UHFFFAOYSA-N
MW518.98 g/mol
LogP9.73
Rot. Bonds4

About tert-butyl-[[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane

tert-butyl-[[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane (PubChem CID 554948) has the molecular formula C31H58O2Si2 and a molecular weight of 518.98 g/mol. Its IUPAC name is tert-butyl-[[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
PubChem CID554948
Molecular FormulaC31H58O2Si2
Molecular Weight518.98 g/mol
Exact Mass518.40
IUPAC Nametert-butyl-[[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
SMILESCC12CCC(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12
InChIInChI=1S/C31H58O2Si2/c1-28(2,3)34(9,10)32-23-17-19-30(7)22(21-23)13-14-24-25-15-16-27(31(25,8)20-18-26(24)30)33-35(11,12)29(4,5)6/h21,23-27H,13-20H2,1-12H3
InChIKeyYTYCHVYDNYWMMF-UHFFFAOYSA-N
XLogP9.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.98
LogP ≤ 59.73
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane (CID 554948) is tert-butyl-[[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane is CC12CCC(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12.
What is the InChIKey of tert-butyl-[[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
The InChIKey is YTYCHVYDNYWMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O2Si2/c1-28(2,3)34(9,10)32-23-17-19-30(7)22(21-23)13-14-24-25-15-16-27(31(25,8)20-18-26(24)30)33-35(11,12)29(4,5)6/h21,23-27H,13-20H2,1-12H3.
What are the key properties of tert-butyl-[[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
tert-butyl-[[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane has a molecular weight of 518.98 g/mol, XLogP of 9.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane is sourced from PubChem (CID 554948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).