ethyl (E,4R)-4-[1,4-dimethyl-6-oxo-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enoate

C27H46O6Si — CID 122394257

IUPACethyl (E,4R)-4-[1,4-dimethyl-6-oxo-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)C1OC2(C)OC(C(=O)C=C2CO[Si](C(C)C)(C(C)C)C(C)C)C1C
InChIInChI=1S/C27H46O6Si/c1-12-30-26(29)20(9)13-19(8)24-21(10)25-23(28)14-22(27(11,32-24)33-25)15-31-34(16(2)3,17(4)5)18(6)7/h13-14,16-19,21,24-25H,12,15H2,1-11H3/b20-13+/t19-,21?,24?,25?,27?/m1/s1
InChIKeyVXDRIMBVIANGGA-AGPLOGANSA-N
MW494.75 g/mol
LogP5.97
Rot. Bonds10

About ethyl (E,4R)-4-[1,4-dimethyl-6-oxo-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enoate

ethyl (E,4R)-4-[1,4-dimethyl-6-oxo-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enoate (PubChem CID 122394257) has the molecular formula C27H46O6Si and a molecular weight of 494.75 g/mol. Its IUPAC name is ethyl (E,4R)-4-[1,4-dimethyl-6-oxo-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[1,4-dimethyl-6-oxo-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enoate
PubChem CID122394257
Molecular FormulaC27H46O6Si
Molecular Weight494.75 g/mol
Exact Mass494.31
IUPAC Nameethyl (E,4R)-4-[1,4-dimethyl-6-oxo-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)C1OC2(C)OC(C(=O)C=C2CO[Si](C(C)C)(C(C)C)C(C)C)C1C
InChIInChI=1S/C27H46O6Si/c1-12-30-26(29)20(9)13-19(8)24-21(10)25-23(28)14-22(27(11,32-24)33-25)15-31-34(16(2)3,17(4)5)18(6)7/h13-14,16-19,21,24-25H,12,15H2,1-11H3/b20-13+/t19-,21?,24?,25?,27?/m1/s1
InChIKeyVXDRIMBVIANGGA-AGPLOGANSA-N
XLogP5.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.75
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4R)-4-[1,4-dimethyl-6-oxo-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[1,4-dimethyl-6-oxo-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[1,4-dimethyl-6-oxo-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enoate (CID 122394257) is ethyl (E,4R)-4-[1,4-dimethyl-6-oxo-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[1,4-dimethyl-6-oxo-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[1,4-dimethyl-6-oxo-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enoate is CCOC(=O)/C(C)=C/[C@@H](C)C1OC2(C)OC(C(=O)C=C2CO[Si](C(C)C)(C(C)C)C(C)C)C1C.
What is the InChIKey of ethyl (E,4R)-4-[1,4-dimethyl-6-oxo-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enoate?
The InChIKey is VXDRIMBVIANGGA-AGPLOGANSA-N. The full InChI is InChI=1S/C27H46O6Si/c1-12-30-26(29)20(9)13-19(8)24-21(10)25-23(28)14-22(27(11,32-24)33-25)15-31-34(16(2)3,17(4)5)18(6)7/h13-14,16-19,21,24-25H,12,15H2,1-11H3/b20-13+/t19-,21?,24?,25?,27?/m1/s1.
What are the key properties of ethyl (E,4R)-4-[1,4-dimethyl-6-oxo-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enoate?
ethyl (E,4R)-4-[1,4-dimethyl-6-oxo-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enoate has a molecular weight of 494.75 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[1,4-dimethyl-6-oxo-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enoate is sourced from PubChem (CID 122394257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).