[(3aR,4S,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]methanol

C22H46O5Si2 — CID 46188177

IUPAC[(3aR,4S,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](CO)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O5Si2/c1-20(2,3)28(9,10)26-16-13-15(14-23)17-19(25-22(7,8)24-17)18(16)27-29(11,12)21(4,5)6/h15-19,23H,13-14H2,1-12H3/t15-,16-,17+,18+,19+/m0/s1
InChIKeyQJVVAXPYBYCRDG-NTZUZEMLSA-N
MW446.78 g/mol
LogP5.30
Rot. Bonds5

About [(3aR,4S,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]methanol

[(3aR,4S,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]methanol (PubChem CID 46188177) has the molecular formula C22H46O5Si2 and a molecular weight of 446.78 g/mol. Its IUPAC name is [(3aR,4S,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4S,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]methanol
PubChem CID46188177
Molecular FormulaC22H46O5Si2
Molecular Weight446.78 g/mol
Exact Mass446.29
IUPAC Name[(3aR,4S,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](CO)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O5Si2/c1-20(2,3)28(9,10)26-16-13-15(14-23)17-19(25-22(7,8)24-17)18(16)27-29(11,12)21(4,5)6/h15-19,23H,13-14H2,1-12H3/t15-,16-,17+,18+,19+/m0/s1
InChIKeyQJVVAXPYBYCRDG-NTZUZEMLSA-N
XLogP5.30
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.78
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,4S,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]methanol?
The IUPAC name of [(3aR,4S,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]methanol (CID 46188177) is [(3aR,4S,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]methanol.
What is the SMILES notation for [(3aR,4S,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]methanol?
The canonical SMILES for [(3aR,4S,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]methanol is CC1(C)O[C@@H]2[C@H](O1)[C@H](CO)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3aR,4S,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]methanol?
The InChIKey is QJVVAXPYBYCRDG-NTZUZEMLSA-N. The full InChI is InChI=1S/C22H46O5Si2/c1-20(2,3)28(9,10)26-16-13-15(14-23)17-19(25-22(7,8)24-17)18(16)27-29(11,12)21(4,5)6/h15-19,23H,13-14H2,1-12H3/t15-,16-,17+,18+,19+/m0/s1.
What are the key properties of [(3aR,4S,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]methanol?
[(3aR,4S,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]methanol has a molecular weight of 446.78 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]methanol is sourced from PubChem (CID 46188177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).