[(3R)-3-[(3aR,5R,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]hept-6-en-1-yn-3-yl]oxy-triethylsilane

C25H42O5Si — CID 11518061

IUPAC[(3R)-3-[(3aR,5R,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]hept-6-en-1-yn-3-yl]oxy-triethylsilane
SMILESC#C[C@@](CCC=C)(O[Si](CC)(CC)CC)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@]1(C/C=C\C)OC
InChIInChI=1S/C25H42O5Si/c1-10-16-18-24(12-3,30-31(13-4,14-5)15-6)22-25(26-9,19-17-11-2)20-21(27-22)29-23(7,8)28-20/h3,10-11,17,20-22H,1,13-16,18-19H2,2,4-9H3/b17-11-/t20-,21+,22-,24-,25-/m0/s1
InChIKeyPBWAZVYUKNTVPM-OVQUBVKKSA-N
MW450.69 g/mol
LogP5.57
Rot. Bonds12

About [(3R)-3-[(3aR,5R,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]hept-6-en-1-yn-3-yl]oxy-triethylsilane

[(3R)-3-[(3aR,5R,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]hept-6-en-1-yn-3-yl]oxy-triethylsilane (PubChem CID 11518061) has the molecular formula C25H42O5Si and a molecular weight of 450.69 g/mol. Its IUPAC name is [(3R)-3-[(3aR,5R,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]hept-6-en-1-yn-3-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(3R)-3-[(3aR,5R,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]hept-6-en-1-yn-3-yl]oxy-triethylsilane
PubChem CID11518061
Molecular FormulaC25H42O5Si
Molecular Weight450.69 g/mol
Exact Mass450.28
IUPAC Name[(3R)-3-[(3aR,5R,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]hept-6-en-1-yn-3-yl]oxy-triethylsilane
SMILESC#C[C@@](CCC=C)(O[Si](CC)(CC)CC)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@]1(C/C=C\C)OC
InChIInChI=1S/C25H42O5Si/c1-10-16-18-24(12-3,30-31(13-4,14-5)15-6)22-25(26-9,19-17-11-2)20-21(27-22)29-23(7,8)28-20/h3,10-11,17,20-22H,1,13-16,18-19H2,2,4-9H3/b17-11-/t20-,21+,22-,24-,25-/m0/s1
InChIKeyPBWAZVYUKNTVPM-OVQUBVKKSA-N
XLogP5.57
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.69
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(3aR,5R,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]hept-6-en-1-yn-3-yl]oxy-triethylsilane?
The IUPAC name of [(3R)-3-[(3aR,5R,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]hept-6-en-1-yn-3-yl]oxy-triethylsilane (CID 11518061) is [(3R)-3-[(3aR,5R,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]hept-6-en-1-yn-3-yl]oxy-triethylsilane.
What is the SMILES notation for [(3R)-3-[(3aR,5R,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]hept-6-en-1-yn-3-yl]oxy-triethylsilane?
The canonical SMILES for [(3R)-3-[(3aR,5R,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]hept-6-en-1-yn-3-yl]oxy-triethylsilane is C#C[C@@](CCC=C)(O[Si](CC)(CC)CC)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@]1(C/C=C\C)OC.
What is the InChIKey of [(3R)-3-[(3aR,5R,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]hept-6-en-1-yn-3-yl]oxy-triethylsilane?
The InChIKey is PBWAZVYUKNTVPM-OVQUBVKKSA-N. The full InChI is InChI=1S/C25H42O5Si/c1-10-16-18-24(12-3,30-31(13-4,14-5)15-6)22-25(26-9,19-17-11-2)20-21(27-22)29-23(7,8)28-20/h3,10-11,17,20-22H,1,13-16,18-19H2,2,4-9H3/b17-11-/t20-,21+,22-,24-,25-/m0/s1.
What are the key properties of [(3R)-3-[(3aR,5R,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]hept-6-en-1-yn-3-yl]oxy-triethylsilane?
[(3R)-3-[(3aR,5R,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]hept-6-en-1-yn-3-yl]oxy-triethylsilane has a molecular weight of 450.69 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(3aR,5R,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]hept-6-en-1-yn-3-yl]oxy-triethylsilane is sourced from PubChem (CID 11518061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).