ethyl (5R)-5-but-3-enyl-4-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-5-methyl-2-oxofuran-3-carboxylate

C25H40O6Si — CID 122218281

IUPACethyl (5R)-5-but-3-enyl-4-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-5-methyl-2-oxofuran-3-carboxylate
SMILESC=CCC[C@@]1(C)OC(=O)C(C(=O)OCC)=C1OC[C@H]1C=CCC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H40O6Si/c1-9-11-16-25(6)21(20(23(27)30-25)22(26)28-10-2)29-17-18-14-12-13-15-19(18)31-32(7,8)24(3,4)5/h9,12,14,18-19H,1,10-11,13,15-17H2,2-8H3/t18-,19-,25-/m1/s1
InChIKeyURXDSPZWUOKDJB-MPCDZSKCSA-N
MW464.68 g/mol
LogP5.46
Rot. Bonds10

About ethyl (5R)-5-but-3-enyl-4-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-5-methyl-2-oxofuran-3-carboxylate

ethyl (5R)-5-but-3-enyl-4-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-5-methyl-2-oxofuran-3-carboxylate (PubChem CID 122218281) has the molecular formula C25H40O6Si and a molecular weight of 464.68 g/mol. Its IUPAC name is ethyl (5R)-5-but-3-enyl-4-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-5-methyl-2-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-5-but-3-enyl-4-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-5-methyl-2-oxofuran-3-carboxylate
PubChem CID122218281
Molecular FormulaC25H40O6Si
Molecular Weight464.68 g/mol
Exact Mass464.26
IUPAC Nameethyl (5R)-5-but-3-enyl-4-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-5-methyl-2-oxofuran-3-carboxylate
SMILESC=CCC[C@@]1(C)OC(=O)C(C(=O)OCC)=C1OC[C@H]1C=CCC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H40O6Si/c1-9-11-16-25(6)21(20(23(27)30-25)22(26)28-10-2)29-17-18-14-12-13-15-19(18)31-32(7,8)24(3,4)5/h9,12,14,18-19H,1,10-11,13,15-17H2,2-8H3/t18-,19-,25-/m1/s1
InChIKeyURXDSPZWUOKDJB-MPCDZSKCSA-N
XLogP5.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.68
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-but-3-enyl-4-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-5-methyl-2-oxofuran-3-carboxylate?
The IUPAC name of ethyl (5R)-5-but-3-enyl-4-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-5-methyl-2-oxofuran-3-carboxylate (CID 122218281) is ethyl (5R)-5-but-3-enyl-4-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-5-methyl-2-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl (5R)-5-but-3-enyl-4-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-5-methyl-2-oxofuran-3-carboxylate?
The canonical SMILES for ethyl (5R)-5-but-3-enyl-4-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-5-methyl-2-oxofuran-3-carboxylate is C=CCC[C@@]1(C)OC(=O)C(C(=O)OCC)=C1OC[C@H]1C=CCC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (5R)-5-but-3-enyl-4-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-5-methyl-2-oxofuran-3-carboxylate?
The InChIKey is URXDSPZWUOKDJB-MPCDZSKCSA-N. The full InChI is InChI=1S/C25H40O6Si/c1-9-11-16-25(6)21(20(23(27)30-25)22(26)28-10-2)29-17-18-14-12-13-15-19(18)31-32(7,8)24(3,4)5/h9,12,14,18-19H,1,10-11,13,15-17H2,2-8H3/t18-,19-,25-/m1/s1.
What are the key properties of ethyl (5R)-5-but-3-enyl-4-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-5-methyl-2-oxofuran-3-carboxylate?
ethyl (5R)-5-but-3-enyl-4-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-5-methyl-2-oxofuran-3-carboxylate has a molecular weight of 464.68 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-but-3-enyl-4-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-5-methyl-2-oxofuran-3-carboxylate is sourced from PubChem (CID 122218281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).