[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate

C22H36O5Si — CID 101206858

IUPAC[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1[C@H]1[C@@H](C)[C@@H]2CC=CC[C@H]1O2
InChIInChI=1S/C22H36O5Si/c1-14-16-10-8-9-11-17(25-16)20(14)21-18(24-15(2)23)12-13-19(26-21)27-28(6,7)22(3,4)5/h8-9,12-14,16-21H,10-11H2,1-7H3/t14-,16-,17+,18+,19-,20-,21-/m0/s1
InChIKeyDKILTRFCJGCDJF-WQGSDSCCSA-N
MW408.61 g/mol
LogP4.59
Rot. Bonds4

About [(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate

[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 101206858) has the molecular formula C22H36O5Si and a molecular weight of 408.61 g/mol. Its IUPAC name is [(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID101206858
Molecular FormulaC22H36O5Si
Molecular Weight408.61 g/mol
Exact Mass408.23
IUPAC Name[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1[C@H]1[C@@H](C)[C@@H]2CC=CC[C@H]1O2
InChIInChI=1S/C22H36O5Si/c1-14-16-10-8-9-11-17(25-16)20(14)21-18(24-15(2)23)12-13-19(26-21)27-28(6,7)22(3,4)5/h8-9,12-14,16-21H,10-11H2,1-7H3/t14-,16-,17+,18+,19-,20-,21-/m0/s1
InChIKeyDKILTRFCJGCDJF-WQGSDSCCSA-N
XLogP4.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.59
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'}

Analyze [(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate (CID 101206858) is [(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate is CC(=O)O[C@@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1[C@H]1[C@@H](C)[C@@H]2CC=CC[C@H]1O2.
What is the InChIKey of [(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is DKILTRFCJGCDJF-WQGSDSCCSA-N. The full InChI is InChI=1S/C22H36O5Si/c1-14-16-10-8-9-11-17(25-16)20(14)21-18(24-15(2)23)12-13-19(26-21)27-28(6,7)22(3,4)5/h8-9,12-14,16-21H,10-11H2,1-7H3/t14-,16-,17+,18+,19-,20-,21-/m0/s1.
What are the key properties of [(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate?
[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 408.61 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 101206858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).