[4-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]methoxy-tert-butyl-dimethylsilane

C42H78O3Si3 — CID 10818593

IUPAC[4-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]methoxy-tert-butyl-dimethylsilane
SMILESC[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2C(c3ccc(CO[Si](C)(C)C(C)(C)C)c(CCO[Si](C)(C)C(C)(C)C)c3)=CCC[C@]12C
InChIInChI=1S/C42H78O3Si3/c1-32(20-18-27-41(8,9)45-46(11,12)13)37-24-25-38-36(21-19-28-42(37,38)10)34-22-23-35(31-44-48(16,17)40(5,6)7)33(30-34)26-29-43-47(14,15)39(2,3)4/h21-23,30,32,37-38H,18-20,24-29,31H2,1-17H3/t32-,37-,38+,42-/m1/s1
InChIKeyLCZOWEPOJFEVCE-VEJPEADGSA-N
MW715.34 g/mol
LogP13.42
Rot. Bonds15

About [4-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]methoxy-tert-butyl-dimethylsilane

[4-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]methoxy-tert-butyl-dimethylsilane (PubChem CID 10818593) has the molecular formula C42H78O3Si3 and a molecular weight of 715.34 g/mol. Its IUPAC name is [4-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[4-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]methoxy-tert-butyl-dimethylsilane
PubChem CID10818593
Molecular FormulaC42H78O3Si3
Molecular Weight715.34 g/mol
Exact Mass714.53
IUPAC Name[4-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]methoxy-tert-butyl-dimethylsilane
SMILESC[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2C(c3ccc(CO[Si](C)(C)C(C)(C)C)c(CCO[Si](C)(C)C(C)(C)C)c3)=CCC[C@]12C
InChIInChI=1S/C42H78O3Si3/c1-32(20-18-27-41(8,9)45-46(11,12)13)37-24-25-38-36(21-19-28-42(37,38)10)34-22-23-35(31-44-48(16,17)40(5,6)7)33(30-34)26-29-43-47(14,15)39(2,3)4/h21-23,30,32,37-38H,18-20,24-29,31H2,1-17H3/t32-,37-,38+,42-/m1/s1
InChIKeyLCZOWEPOJFEVCE-VEJPEADGSA-N
XLogP13.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.34
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [4-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [4-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]methoxy-tert-butyl-dimethylsilane (CID 10818593) is [4-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [4-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [4-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]methoxy-tert-butyl-dimethylsilane is C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2C(c3ccc(CO[Si](C)(C)C(C)(C)C)c(CCO[Si](C)(C)C(C)(C)C)c3)=CCC[C@]12C.
What is the InChIKey of [4-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is LCZOWEPOJFEVCE-VEJPEADGSA-N. The full InChI is InChI=1S/C42H78O3Si3/c1-32(20-18-27-41(8,9)45-46(11,12)13)37-24-25-38-36(21-19-28-42(37,38)10)34-22-23-35(31-44-48(16,17)40(5,6)7)33(30-34)26-29-43-47(14,15)39(2,3)4/h21-23,30,32,37-38H,18-20,24-29,31H2,1-17H3/t32-,37-,38+,42-/m1/s1.
What are the key properties of [4-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]methoxy-tert-butyl-dimethylsilane?
[4-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 715.34 g/mol, XLogP of 13.42, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10818593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).