[(3aS,4S,5S,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]methyl 2,2-dimethylpropanoate

C37H52O5Si — CID 10031567

IUPAC[(3aS,4S,5S,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]methyl 2,2-dimethylpropanoate
SMILESCC1(C)O[C@@H]2[C@H](O1)C1=C(CCCC1)[C@@](C)(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]2COC(=O)C(C)(C)C
InChIInChI=1S/C37H52O5Si/c1-34(2,3)33(38)39-24-30-32-31(41-36(7,8)42-32)28-22-16-17-23-29(28)37(30,9)25-40-43(35(4,5)6,26-18-12-10-13-19-26)27-20-14-11-15-21-27/h10-15,18-21,30-32H,16-17,22-25H2,1-9H3/t30-,31+,32-,37+/m0/s1
InChIKeyVZOJXUNEFNCTHL-AWYYSMRRSA-N
MW604.90 g/mol
LogP7.18
Rot. Bonds7

About [(3aS,4S,5S,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]methyl 2,2-dimethylpropanoate

[(3aS,4S,5S,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10031567) has the molecular formula C37H52O5Si and a molecular weight of 604.90 g/mol. Its IUPAC name is [(3aS,4S,5S,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3aS,4S,5S,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]methyl 2,2-dimethylpropanoate
PubChem CID10031567
Molecular FormulaC37H52O5Si
Molecular Weight604.90 g/mol
Exact Mass604.36
IUPAC Name[(3aS,4S,5S,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]methyl 2,2-dimethylpropanoate
SMILESCC1(C)O[C@@H]2[C@H](O1)C1=C(CCCC1)[C@@](C)(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]2COC(=O)C(C)(C)C
InChIInChI=1S/C37H52O5Si/c1-34(2,3)33(38)39-24-30-32-31(41-36(7,8)42-32)28-22-16-17-23-29(28)37(30,9)25-40-43(35(4,5)6,26-18-12-10-13-19-26)27-20-14-11-15-21-27/h10-15,18-21,30-32H,16-17,22-25H2,1-9H3/t30-,31+,32-,37+/m0/s1
InChIKeyVZOJXUNEFNCTHL-AWYYSMRRSA-N
XLogP7.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.90
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aS,4S,5S,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,5S,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(3aS,4S,5S,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]methyl 2,2-dimethylpropanoate (CID 10031567) is [(3aS,4S,5S,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(3aS,4S,5S,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(3aS,4S,5S,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]methyl 2,2-dimethylpropanoate is CC1(C)O[C@@H]2[C@H](O1)C1=C(CCCC1)[C@@](C)(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]2COC(=O)C(C)(C)C.
What is the InChIKey of [(3aS,4S,5S,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is VZOJXUNEFNCTHL-AWYYSMRRSA-N. The full InChI is InChI=1S/C37H52O5Si/c1-34(2,3)33(38)39-24-30-32-31(41-36(7,8)42-32)28-22-16-17-23-29(28)37(30,9)25-40-43(35(4,5)6,26-18-12-10-13-19-26)27-20-14-11-15-21-27/h10-15,18-21,30-32H,16-17,22-25H2,1-9H3/t30-,31+,32-,37+/m0/s1.
What are the key properties of [(3aS,4S,5S,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]methyl 2,2-dimethylpropanoate?
[(3aS,4S,5S,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 604.90 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,5S,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10031567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).