[(16Z,21R,22R)-3,10-ditert-butyl-21,22-dimethyl-19-trimethylsilyloxy-14-pentacyclo[10.8.2.05,21.08,22.013,20]docosa-1(20),2,4,6,8,10,12,16-octaenyl]oxy-trimethylsilane

C38H56O2Si2 — CID 102453781

IUPAC[(16Z,21R,22R)-3,10-ditert-butyl-21,22-dimethyl-19-trimethylsilyloxy-14-pentacyclo[10.8.2.05,21.08,22.013,20]docosa-1(20),2,4,6,8,10,12,16-octaenyl]oxy-trimethylsilane
SMILESCC(C)(C)C1=CC2=C3C(=C4C=C(C(C)(C)C)C=C5C=CC(=C1)[C@@]2(C)[C@]54C)C(O[Si](C)(C)C)C/C=C\CC3O[Si](C)(C)C
InChIInChI=1S/C38H56O2Si2/c1-35(2,3)27-21-25-19-20-26-22-28(36(4,5)6)24-30-34-32(40-42(12,13)14)18-16-15-17-31(39-41(9,10)11)33(34)29(23-27)37(25,7)38(26,30)8/h15-16,19-24,31-32H,17-18H2,1-14H3/b16-15-/t31?,32?,37-,38-/m1/s1
InChIKeyULXVDBIZXWQJLH-CIPHIHMKSA-N
MW601.04 g/mol
LogP10.79
Rot. Bonds4

About [(16Z,21R,22R)-3,10-ditert-butyl-21,22-dimethyl-19-trimethylsilyloxy-14-pentacyclo[10.8.2.05,21.08,22.013,20]docosa-1(20),2,4,6,8,10,12,16-octaenyl]oxy-trimethylsilane

[(16Z,21R,22R)-3,10-ditert-butyl-21,22-dimethyl-19-trimethylsilyloxy-14-pentacyclo[10.8.2.05,21.08,22.013,20]docosa-1(20),2,4,6,8,10,12,16-octaenyl]oxy-trimethylsilane (PubChem CID 102453781) has the molecular formula C38H56O2Si2 and a molecular weight of 601.04 g/mol. Its IUPAC name is [(16Z,21R,22R)-3,10-ditert-butyl-21,22-dimethyl-19-trimethylsilyloxy-14-pentacyclo[10.8.2.05,21.08,22.013,20]docosa-1(20),2,4,6,8,10,12,16-octaenyl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(16Z,21R,22R)-3,10-ditert-butyl-21,22-dimethyl-19-trimethylsilyloxy-14-pentacyclo[10.8.2.05,21.08,22.013,20]docosa-1(20),2,4,6,8,10,12,16-octaenyl]oxy-trimethylsilane
PubChem CID102453781
Molecular FormulaC38H56O2Si2
Molecular Weight601.04 g/mol
Exact Mass600.38
IUPAC Name[(16Z,21R,22R)-3,10-ditert-butyl-21,22-dimethyl-19-trimethylsilyloxy-14-pentacyclo[10.8.2.05,21.08,22.013,20]docosa-1(20),2,4,6,8,10,12,16-octaenyl]oxy-trimethylsilane
SMILESCC(C)(C)C1=CC2=C3C(=C4C=C(C(C)(C)C)C=C5C=CC(=C1)[C@@]2(C)[C@]54C)C(O[Si](C)(C)C)C/C=C\CC3O[Si](C)(C)C
InChIInChI=1S/C38H56O2Si2/c1-35(2,3)27-21-25-19-20-26-22-28(36(4,5)6)24-30-34-32(40-42(12,13)14)18-16-15-17-31(39-41(9,10)11)33(34)29(23-27)37(25,7)38(26,30)8/h15-16,19-24,31-32H,17-18H2,1-14H3/b16-15-/t31?,32?,37-,38-/m1/s1
InChIKeyULXVDBIZXWQJLH-CIPHIHMKSA-N
XLogP10.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.04
LogP ≤ 510.79
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 [(16Z,21R,22R)-3,10-ditert-butyl-21,22-dimethyl-19-trimethylsilyloxy-14-pentacyclo[10.8.2.05,21.08,22.013,20]docosa-1(20),2,4,6,8,10,12,16-octaenyl]oxy-trimethylsilane with MolForge

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Related Compounds

trimethyl-[(1S,2R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(3R,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2-trimethylsilyloxycyclohex-3-en-1-yl]oxysilane
CID 14631347
trimethyl-[(1S,2S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(3S,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2-trimethylsilyloxycyclohex-3-en-1-yl]oxysilane
CID 14631348
trimethyl-[(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4S)-2,6,6-trimethyl-1,4-bis(trimethylsilyloxy)cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-yl]oxysilane
CID 10795432
tert-butyl-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane
CID 21591421

Frequently Asked Questions

What is the IUPAC name of [(16Z,21R,22R)-3,10-ditert-butyl-21,22-dimethyl-19-trimethylsilyloxy-14-pentacyclo[10.8.2.05,21.08,22.013,20]docosa-1(20),2,4,6,8,10,12,16-octaenyl]oxy-trimethylsilane?
The IUPAC name of [(16Z,21R,22R)-3,10-ditert-butyl-21,22-dimethyl-19-trimethylsilyloxy-14-pentacyclo[10.8.2.05,21.08,22.013,20]docosa-1(20),2,4,6,8,10,12,16-octaenyl]oxy-trimethylsilane (CID 102453781) is [(16Z,21R,22R)-3,10-ditert-butyl-21,22-dimethyl-19-trimethylsilyloxy-14-pentacyclo[10.8.2.05,21.08,22.013,20]docosa-1(20),2,4,6,8,10,12,16-octaenyl]oxy-trimethylsilane.
What is the SMILES notation for [(16Z,21R,22R)-3,10-ditert-butyl-21,22-dimethyl-19-trimethylsilyloxy-14-pentacyclo[10.8.2.05,21.08,22.013,20]docosa-1(20),2,4,6,8,10,12,16-octaenyl]oxy-trimethylsilane?
The canonical SMILES for [(16Z,21R,22R)-3,10-ditert-butyl-21,22-dimethyl-19-trimethylsilyloxy-14-pentacyclo[10.8.2.05,21.08,22.013,20]docosa-1(20),2,4,6,8,10,12,16-octaenyl]oxy-trimethylsilane is CC(C)(C)C1=CC2=C3C(=C4C=C(C(C)(C)C)C=C5C=CC(=C1)[C@@]2(C)[C@]54C)C(O[Si](C)(C)C)C/C=C\CC3O[Si](C)(C)C.
What is the InChIKey of [(16Z,21R,22R)-3,10-ditert-butyl-21,22-dimethyl-19-trimethylsilyloxy-14-pentacyclo[10.8.2.05,21.08,22.013,20]docosa-1(20),2,4,6,8,10,12,16-octaenyl]oxy-trimethylsilane?
The InChIKey is ULXVDBIZXWQJLH-CIPHIHMKSA-N. The full InChI is InChI=1S/C38H56O2Si2/c1-35(2,3)27-21-25-19-20-26-22-28(36(4,5)6)24-30-34-32(40-42(12,13)14)18-16-15-17-31(39-41(9,10)11)33(34)29(23-27)37(25,7)38(26,30)8/h15-16,19-24,31-32H,17-18H2,1-14H3/b16-15-/t31?,32?,37-,38-/m1/s1.
What are the key properties of [(16Z,21R,22R)-3,10-ditert-butyl-21,22-dimethyl-19-trimethylsilyloxy-14-pentacyclo[10.8.2.05,21.08,22.013,20]docosa-1(20),2,4,6,8,10,12,16-octaenyl]oxy-trimethylsilane?
[(16Z,21R,22R)-3,10-ditert-butyl-21,22-dimethyl-19-trimethylsilyloxy-14-pentacyclo[10.8.2.05,21.08,22.013,20]docosa-1(20),2,4,6,8,10,12,16-octaenyl]oxy-trimethylsilane has a molecular weight of 601.04 g/mol, XLogP of 10.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(16Z,21R,22R)-3,10-ditert-butyl-21,22-dimethyl-19-trimethylsilyloxy-14-pentacyclo[10.8.2.05,21.08,22.013,20]docosa-1(20),2,4,6,8,10,12,16-octaenyl]oxy-trimethylsilane is sourced from PubChem (CID 102453781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).