(3aR,10bR)-10b-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,7,8,9-hexahydro-3aH-cyclohepta[g][1,3]benzodioxol-10-one

C21H36O4Si — CID 122227968

IUPAC(3aR,10bR)-10b-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,7,8,9-hexahydro-3aH-cyclohepta[g][1,3]benzodioxol-10-one
SMILESCC1(C)O[C@@H]2CCC3=C(C(=O)CCCC3)[C@]2(CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C21H36O4Si/c1-19(2,3)26(6,7)23-14-21-17(24-20(4,5)25-21)13-12-15-10-8-9-11-16(22)18(15)21/h17H,8-14H2,1-7H3/t17-,21-/m1/s1
InChIKeyWVABGOPXCWFANE-DYESRHJHSA-N
MW380.60 g/mol
LogP5.13
Rot. Bonds3

About (3aR,10bR)-10b-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,7,8,9-hexahydro-3aH-cyclohepta[g][1,3]benzodioxol-10-one

(3aR,10bR)-10b-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,7,8,9-hexahydro-3aH-cyclohepta[g][1,3]benzodioxol-10-one (PubChem CID 122227968) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is (3aR,10bR)-10b-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,7,8,9-hexahydro-3aH-cyclohepta[g][1,3]benzodioxol-10-one.

Molecular Properties

Compound Name(3aR,10bR)-10b-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,7,8,9-hexahydro-3aH-cyclohepta[g][1,3]benzodioxol-10-one
PubChem CID122227968
Molecular FormulaC21H36O4Si
Molecular Weight380.60 g/mol
Exact Mass380.24
IUPAC Name(3aR,10bR)-10b-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,7,8,9-hexahydro-3aH-cyclohepta[g][1,3]benzodioxol-10-one
SMILESCC1(C)O[C@@H]2CCC3=C(C(=O)CCCC3)[C@]2(CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C21H36O4Si/c1-19(2,3)26(6,7)23-14-21-17(24-20(4,5)25-21)13-12-15-10-8-9-11-16(22)18(15)21/h17H,8-14H2,1-7H3/t17-,21-/m1/s1
InChIKeyWVABGOPXCWFANE-DYESRHJHSA-N
XLogP5.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.60
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,10bR)-10b-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,7,8,9-hexahydro-3aH-cyclohepta[g][1,3]benzodioxol-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,10bR)-10b-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,7,8,9-hexahydro-3aH-cyclohepta[g][1,3]benzodioxol-10-one?
The IUPAC name of (3aR,10bR)-10b-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,7,8,9-hexahydro-3aH-cyclohepta[g][1,3]benzodioxol-10-one (CID 122227968) is (3aR,10bR)-10b-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,7,8,9-hexahydro-3aH-cyclohepta[g][1,3]benzodioxol-10-one.
What is the SMILES notation for (3aR,10bR)-10b-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,7,8,9-hexahydro-3aH-cyclohepta[g][1,3]benzodioxol-10-one?
The canonical SMILES for (3aR,10bR)-10b-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,7,8,9-hexahydro-3aH-cyclohepta[g][1,3]benzodioxol-10-one is CC1(C)O[C@@H]2CCC3=C(C(=O)CCCC3)[C@]2(CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (3aR,10bR)-10b-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,7,8,9-hexahydro-3aH-cyclohepta[g][1,3]benzodioxol-10-one?
The InChIKey is WVABGOPXCWFANE-DYESRHJHSA-N. The full InChI is InChI=1S/C21H36O4Si/c1-19(2,3)26(6,7)23-14-21-17(24-20(4,5)25-21)13-12-15-10-8-9-11-16(22)18(15)21/h17H,8-14H2,1-7H3/t17-,21-/m1/s1.
What are the key properties of (3aR,10bR)-10b-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,7,8,9-hexahydro-3aH-cyclohepta[g][1,3]benzodioxol-10-one?
(3aR,10bR)-10b-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,7,8,9-hexahydro-3aH-cyclohepta[g][1,3]benzodioxol-10-one has a molecular weight of 380.60 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10bR)-10b-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,7,8,9-hexahydro-3aH-cyclohepta[g][1,3]benzodioxol-10-one is sourced from PubChem (CID 122227968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).