(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol

C16H30O4Si — CID 10903137

IUPAC(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol
SMILESC=C1[C@H]2OC(C)(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C16H30O4Si/c1-10-11(17)9-12(20-21(7,8)15(2,3)4)14-13(10)18-16(5,6)19-14/h11-14,17H,1,9H2,2-8H3/t11-,12-,13+,14-/m0/s1
InChIKeyFBEAZCRGDGECLL-FQUUOJAGSA-N
MW314.50 g/mol
LogP3.22
Rot. Bonds2

About (3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol

(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol (PubChem CID 10903137) has the molecular formula C16H30O4Si and a molecular weight of 314.50 g/mol. Its IUPAC name is (3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol
PubChem CID10903137
Molecular FormulaC16H30O4Si
Molecular Weight314.50 g/mol
Exact Mass314.19
IUPAC Name(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol
SMILESC=C1[C@H]2OC(C)(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C16H30O4Si/c1-10-11(17)9-12(20-21(7,8)15(2,3)4)14-13(10)18-16(5,6)19-14/h11-14,17H,1,9H2,2-8H3/t11-,12-,13+,14-/m0/s1
InChIKeyFBEAZCRGDGECLL-FQUUOJAGSA-N
XLogP3.22
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol?
The IUPAC name of (3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol (CID 10903137) is (3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol.
What is the SMILES notation for (3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol?
The canonical SMILES for (3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol is C=C1[C@H]2OC(C)(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O.
What is the InChIKey of (3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol?
The InChIKey is FBEAZCRGDGECLL-FQUUOJAGSA-N. The full InChI is InChI=1S/C16H30O4Si/c1-10-11(17)9-12(20-21(7,8)15(2,3)4)14-13(10)18-16(5,6)19-14/h11-14,17H,1,9H2,2-8H3/t11-,12-,13+,14-/m0/s1.
What are the key properties of (3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol?
(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol has a molecular weight of 314.50 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol is sourced from PubChem (CID 10903137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).