[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3-[(Z)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

C20H34O5Si — CID 11516496

IUPAC[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3-[(Z)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESCCC/C=C\C1=C(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C20H34O5Si/c1-8-9-10-11-14-15(12-21)17(25-26(6,7)20(3,4)5)19-18(24-19)16(14)23-13(2)22/h10-11,16-19,21H,8-9,12H2,1-7H3/b11-10-/t16-,17+,18+,19-/m0/s1
InChIKeyKJMUNAVUQAPJGX-WAIXMQTCSA-N
MW382.57 g/mol
LogP3.73
Rot. Bonds7

About [(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3-[(Z)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3-[(Z)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (PubChem CID 11516496) has the molecular formula C20H34O5Si and a molecular weight of 382.57 g/mol. Its IUPAC name is [(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3-[(Z)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3-[(Z)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
PubChem CID11516496
Molecular FormulaC20H34O5Si
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Name[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3-[(Z)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESCCC/C=C\C1=C(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C20H34O5Si/c1-8-9-10-11-14-15(12-21)17(25-26(6,7)20(3,4)5)19-18(24-19)16(14)23-13(2)22/h10-11,16-19,21H,8-9,12H2,1-7H3/b11-10-/t16-,17+,18+,19-/m0/s1
InChIKeyKJMUNAVUQAPJGX-WAIXMQTCSA-N
XLogP3.73
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3-[(Z)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3-[(Z)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The IUPAC name of [(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3-[(Z)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (CID 11516496) is [(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3-[(Z)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.
What is the SMILES notation for [(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3-[(Z)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The canonical SMILES for [(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3-[(Z)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is CCC/C=C\C1=C(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3-[(Z)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The InChIKey is KJMUNAVUQAPJGX-WAIXMQTCSA-N. The full InChI is InChI=1S/C20H34O5Si/c1-8-9-10-11-14-15(12-21)17(25-26(6,7)20(3,4)5)19-18(24-19)16(14)23-13(2)22/h10-11,16-19,21H,8-9,12H2,1-7H3/b11-10-/t16-,17+,18+,19-/m0/s1.
What are the key properties of [(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3-[(Z)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3-[(Z)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate has a molecular weight of 382.57 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3-[(Z)-pent-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is sourced from PubChem (CID 11516496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).