(3aS,4R,6R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol

C16H32O5Si — CID 59912935

IUPAC(3aS,4R,6R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol
SMILESCC1(C)O[C@H]2[C@H](O)C[C@](O)(CO[Si](C)(C)C(C)(C)C)C[C@H]2O1
InChIInChI=1S/C16H32O5Si/c1-14(2,3)22(6,7)19-10-16(18)8-11(17)13-12(9-16)20-15(4,5)21-13/h11-13,17-18H,8-10H2,1-7H3/t11-,12-,13+,16-/m1/s1
InChIKeyMMKGVFMPFRMAIH-NFFDBFGFSA-N
MW332.51 g/mol
LogP2.41
Rot. Bonds3

About (3aS,4R,6R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol

(3aS,4R,6R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol (PubChem CID 59912935) has the molecular formula C16H32O5Si and a molecular weight of 332.51 g/mol. Its IUPAC name is (3aS,4R,6R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol.

Molecular Properties

Compound Name(3aS,4R,6R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol
PubChem CID59912935
Molecular FormulaC16H32O5Si
Molecular Weight332.51 g/mol
Exact Mass332.20
IUPAC Name(3aS,4R,6R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol
SMILESCC1(C)O[C@H]2[C@H](O)C[C@](O)(CO[Si](C)(C)C(C)(C)C)C[C@H]2O1
InChIInChI=1S/C16H32O5Si/c1-14(2,3)22(6,7)19-10-16(18)8-11(17)13-12(9-16)20-15(4,5)21-13/h11-13,17-18H,8-10H2,1-7H3/t11-,12-,13+,16-/m1/s1
InChIKeyMMKGVFMPFRMAIH-NFFDBFGFSA-N
XLogP2.41
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3aS,4R,6R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol?
The IUPAC name of (3aS,4R,6R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol (CID 59912935) is (3aS,4R,6R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol.
What is the SMILES notation for (3aS,4R,6R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol?
The canonical SMILES for (3aS,4R,6R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol is CC1(C)O[C@H]2[C@H](O)C[C@](O)(CO[Si](C)(C)C(C)(C)C)C[C@H]2O1.
What is the InChIKey of (3aS,4R,6R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol?
The InChIKey is MMKGVFMPFRMAIH-NFFDBFGFSA-N. The full InChI is InChI=1S/C16H32O5Si/c1-14(2,3)22(6,7)19-10-16(18)8-11(17)13-12(9-16)20-15(4,5)21-13/h11-13,17-18H,8-10H2,1-7H3/t11-,12-,13+,16-/m1/s1.
What are the key properties of (3aS,4R,6R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol?
(3aS,4R,6R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol has a molecular weight of 332.51 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol is sourced from PubChem (CID 59912935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).