[(3aS,4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-1,3a,4,5,6,7-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane

C25H50O4Si2 — CID 24939034

IUPAC[(3aS,4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-1,3a,4,5,6,7-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane
SMILESCOCO[C@@H]1C[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2C=CC[C@]2(C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O4Si2/c1-23(2,3)30(9,10)28-17-19-16-21(27-18-26-8)22(25(7)15-13-14-20(19)25)29-31(11,12)24(4,5)6/h13-14,19-22H,15-18H2,1-12H3/t19-,20+,21-,22+,25+/m1/s1
InChIKeyIATBBUVJTIEDCL-SDPNRYTFSA-N
MW470.84 g/mol
LogP6.99
Rot. Bonds8

About [(3aS,4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-1,3a,4,5,6,7-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane

[(3aS,4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-1,3a,4,5,6,7-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 24939034) has the molecular formula C25H50O4Si2 and a molecular weight of 470.84 g/mol. Its IUPAC name is [(3aS,4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-1,3a,4,5,6,7-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aS,4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-1,3a,4,5,6,7-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID24939034
Molecular FormulaC25H50O4Si2
Molecular Weight470.84 g/mol
Exact Mass470.32
IUPAC Name[(3aS,4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-1,3a,4,5,6,7-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane
SMILESCOCO[C@@H]1C[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2C=CC[C@]2(C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O4Si2/c1-23(2,3)30(9,10)28-17-19-16-21(27-18-26-8)22(25(7)15-13-14-20(19)25)29-31(11,12)24(4,5)6/h13-14,19-22H,15-18H2,1-12H3/t19-,20+,21-,22+,25+/m1/s1
InChIKeyIATBBUVJTIEDCL-SDPNRYTFSA-N
XLogP6.99
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.84
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-1,3a,4,5,6,7-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aS,4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-1,3a,4,5,6,7-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane (CID 24939034) is [(3aS,4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-1,3a,4,5,6,7-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aS,4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-1,3a,4,5,6,7-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aS,4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-1,3a,4,5,6,7-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane is COCO[C@@H]1C[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2C=CC[C@]2(C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3aS,4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-1,3a,4,5,6,7-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is IATBBUVJTIEDCL-SDPNRYTFSA-N. The full InChI is InChI=1S/C25H50O4Si2/c1-23(2,3)30(9,10)28-17-19-16-21(27-18-26-8)22(25(7)15-13-14-20(19)25)29-31(11,12)24(4,5)6/h13-14,19-22H,15-18H2,1-12H3/t19-,20+,21-,22+,25+/m1/s1.
What are the key properties of [(3aS,4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-1,3a,4,5,6,7-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane?
[(3aS,4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-1,3a,4,5,6,7-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 470.84 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-1,3a,4,5,6,7-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 24939034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).