(3R)-3-[(3aR,5S,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]-1-trimethylsilylhept-6-en-1-yn-3-ol

C22H36O5Si — CID 11524351

IUPAC(3R)-3-[(3aR,5S,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]-1-trimethylsilylhept-6-en-1-yn-3-ol
SMILESC=CCC[C@@](O)(C#C[Si](C)(C)C)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@]1(C/C=C\C)OC
InChIInChI=1S/C22H36O5Si/c1-9-11-13-21(23,15-16-28(6,7)8)19-22(24-5,14-12-10-2)17-18(25-19)27-20(3,4)26-17/h9-10,12,17-19,23H,1,11,13-14H2,2-8H3/b12-10-/t17-,18+,19-,21+,22-/m0/s1
InChIKeyBJKANFPVGKUJLB-CGBFBFRPSA-N
MW408.61 g/mol
LogP3.79
Rot. Bonds7

About (3R)-3-[(3aR,5S,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]-1-trimethylsilylhept-6-en-1-yn-3-ol

(3R)-3-[(3aR,5S,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]-1-trimethylsilylhept-6-en-1-yn-3-ol (PubChem CID 11524351) has the molecular formula C22H36O5Si and a molecular weight of 408.61 g/mol. Its IUPAC name is (3R)-3-[(3aR,5S,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]-1-trimethylsilylhept-6-en-1-yn-3-ol.

Molecular Properties

Compound Name(3R)-3-[(3aR,5S,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]-1-trimethylsilylhept-6-en-1-yn-3-ol
PubChem CID11524351
Molecular FormulaC22H36O5Si
Molecular Weight408.61 g/mol
Exact Mass408.23
IUPAC Name(3R)-3-[(3aR,5S,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]-1-trimethylsilylhept-6-en-1-yn-3-ol
SMILESC=CCC[C@@](O)(C#C[Si](C)(C)C)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@]1(C/C=C\C)OC
InChIInChI=1S/C22H36O5Si/c1-9-11-13-21(23,15-16-28(6,7)8)19-22(24-5,14-12-10-2)17-18(25-19)27-20(3,4)26-17/h9-10,12,17-19,23H,1,11,13-14H2,2-8H3/b12-10-/t17-,18+,19-,21+,22-/m0/s1
InChIKeyBJKANFPVGKUJLB-CGBFBFRPSA-N
XLogP3.79
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 53.79
H-Bond Donors ≤ 51
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,5S,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]-1-trimethylsilylhept-6-en-1-yn-3-ol?
The IUPAC name of (3R)-3-[(3aR,5S,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]-1-trimethylsilylhept-6-en-1-yn-3-ol (CID 11524351) is (3R)-3-[(3aR,5S,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]-1-trimethylsilylhept-6-en-1-yn-3-ol.
What is the SMILES notation for (3R)-3-[(3aR,5S,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]-1-trimethylsilylhept-6-en-1-yn-3-ol?
The canonical SMILES for (3R)-3-[(3aR,5S,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]-1-trimethylsilylhept-6-en-1-yn-3-ol is C=CCC[C@@](O)(C#C[Si](C)(C)C)[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,5S,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]-1-trimethylsilylhept-6-en-1-yn-3-ol?
The InChIKey is BJKANFPVGKUJLB-CGBFBFRPSA-N. The full InChI is InChI=1S/C22H36O5Si/c1-9-11-13-21(23,15-16-28(6,7)8)19-22(24-5,14-12-10-2)17-18(25-19)27-20(3,4)26-17/h9-10,12,17-19,23H,1,11,13-14H2,2-8H3/b12-10-/t17-,18+,19-,21+,22-/m0/s1.
What are the key properties of (3R)-3-[(3aR,5S,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]-1-trimethylsilylhept-6-en-1-yn-3-ol?
(3R)-3-[(3aR,5S,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]-1-trimethylsilylhept-6-en-1-yn-3-ol has a molecular weight of 408.61 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3aR,5S,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]-1-trimethylsilylhept-6-en-1-yn-3-ol is sourced from PubChem (CID 11524351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).