(E)-1-[(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalen-1-yl]-3-trimethylsilylprop-2-en-1-one

C25H46O2Si2 — CID 10972130

IUPAC(E)-1-[(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalen-1-yl]-3-trimethylsilylprop-2-en-1-one
SMILESCC1C(C(=O)/C=C/[Si](C)(C)C)=C2CC(C)(C)C[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C(C)C
InChIInChI=1S/C25H46O2Si2/c1-17(2)25(6,7)29(11,12)27-23-18(3)22(21(26)13-14-28(8,9)10)19-15-24(4,5)16-20(19)23/h13-14,17-18,20,23H,15-16H2,1-12H3/b14-13+/t18?,20-,23-/m1/s1
InChIKeyCCUXILZCVXXPEW-YLTKXQTISA-N
MW434.81 g/mol
LogP7.40
Rot. Bonds7

About (E)-1-[(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalen-1-yl]-3-trimethylsilylprop-2-en-1-one

(E)-1-[(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalen-1-yl]-3-trimethylsilylprop-2-en-1-one (PubChem CID 10972130) has the molecular formula C25H46O2Si2 and a molecular weight of 434.81 g/mol. Its IUPAC name is (E)-1-[(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalen-1-yl]-3-trimethylsilylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalen-1-yl]-3-trimethylsilylprop-2-en-1-one
PubChem CID10972130
Molecular FormulaC25H46O2Si2
Molecular Weight434.81 g/mol
Exact Mass434.30
IUPAC Name(E)-1-[(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalen-1-yl]-3-trimethylsilylprop-2-en-1-one
SMILESCC1C(C(=O)/C=C/[Si](C)(C)C)=C2CC(C)(C)C[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C(C)C
InChIInChI=1S/C25H46O2Si2/c1-17(2)25(6,7)29(11,12)27-23-18(3)22(21(26)13-14-28(8,9)10)19-15-24(4,5)16-20(19)23/h13-14,17-18,20,23H,15-16H2,1-12H3/b14-13+/t18?,20-,23-/m1/s1
InChIKeyCCUXILZCVXXPEW-YLTKXQTISA-N
XLogP7.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.81
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalen-1-yl]-3-trimethylsilylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalen-1-yl]-3-trimethylsilylprop-2-en-1-one (CID 10972130) is (E)-1-[(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalen-1-yl]-3-trimethylsilylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalen-1-yl]-3-trimethylsilylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalen-1-yl]-3-trimethylsilylprop-2-en-1-one is CC1C(C(=O)/C=C/[Si](C)(C)C)=C2CC(C)(C)C[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C(C)C.
What is the InChIKey of (E)-1-[(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalen-1-yl]-3-trimethylsilylprop-2-en-1-one?
The InChIKey is CCUXILZCVXXPEW-YLTKXQTISA-N. The full InChI is InChI=1S/C25H46O2Si2/c1-17(2)25(6,7)29(11,12)27-23-18(3)22(21(26)13-14-28(8,9)10)19-15-24(4,5)16-20(19)23/h13-14,17-18,20,23H,15-16H2,1-12H3/b14-13+/t18?,20-,23-/m1/s1.
What are the key properties of (E)-1-[(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalen-1-yl]-3-trimethylsilylprop-2-en-1-one?
(E)-1-[(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalen-1-yl]-3-trimethylsilylprop-2-en-1-one has a molecular weight of 434.81 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalen-1-yl]-3-trimethylsilylprop-2-en-1-one is sourced from PubChem (CID 10972130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).