(4R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enyl-1,4,6,6a-tetrahydropentalen-2-one

C23H42O3Si2 — CID 10550186

IUPAC(4R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enyl-1,4,6,6a-tetrahydropentalen-2-one
SMILESC=CCC1(O[Si](C)(C)C(C)(C)C)CC2CC(=O)C=C2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O3Si2/c1-12-13-23(26-28(10,11)22(5,6)7)16-17-14-18(24)15-19(17)20(23)25-27(8,9)21(2,3)4/h12,15,17,20H,1,13-14,16H2,2-11H3/t17?,20-,23?/m1/s1
InChIKeyTUGYXIZVBPWDFY-WEQDKIBNSA-N
MW422.76 g/mol
LogP6.63
Rot. Bonds6

About (4R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enyl-1,4,6,6a-tetrahydropentalen-2-one

(4R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enyl-1,4,6,6a-tetrahydropentalen-2-one (PubChem CID 10550186) has the molecular formula C23H42O3Si2 and a molecular weight of 422.76 g/mol. Its IUPAC name is (4R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enyl-1,4,6,6a-tetrahydropentalen-2-one.

Molecular Properties

Compound Name(4R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enyl-1,4,6,6a-tetrahydropentalen-2-one
PubChem CID10550186
Molecular FormulaC23H42O3Si2
Molecular Weight422.76 g/mol
Exact Mass422.27
IUPAC Name(4R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enyl-1,4,6,6a-tetrahydropentalen-2-one
SMILESC=CCC1(O[Si](C)(C)C(C)(C)C)CC2CC(=O)C=C2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O3Si2/c1-12-13-23(26-28(10,11)22(5,6)7)16-17-14-18(24)15-19(17)20(23)25-27(8,9)21(2,3)4/h12,15,17,20H,1,13-14,16H2,2-11H3/t17?,20-,23?/m1/s1
InChIKeyTUGYXIZVBPWDFY-WEQDKIBNSA-N
XLogP6.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.76
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enyl-1,4,6,6a-tetrahydropentalen-2-one?
The IUPAC name of (4R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enyl-1,4,6,6a-tetrahydropentalen-2-one (CID 10550186) is (4R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enyl-1,4,6,6a-tetrahydropentalen-2-one.
What is the SMILES notation for (4R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enyl-1,4,6,6a-tetrahydropentalen-2-one?
The canonical SMILES for (4R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enyl-1,4,6,6a-tetrahydropentalen-2-one is C=CCC1(O[Si](C)(C)C(C)(C)C)CC2CC(=O)C=C2[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enyl-1,4,6,6a-tetrahydropentalen-2-one?
The InChIKey is TUGYXIZVBPWDFY-WEQDKIBNSA-N. The full InChI is InChI=1S/C23H42O3Si2/c1-12-13-23(26-28(10,11)22(5,6)7)16-17-14-18(24)15-19(17)20(23)25-27(8,9)21(2,3)4/h12,15,17,20H,1,13-14,16H2,2-11H3/t17?,20-,23?/m1/s1.
What are the key properties of (4R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enyl-1,4,6,6a-tetrahydropentalen-2-one?
(4R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enyl-1,4,6,6a-tetrahydropentalen-2-one has a molecular weight of 422.76 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enyl-1,4,6,6a-tetrahydropentalen-2-one is sourced from PubChem (CID 10550186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).