3-[(1S,6R)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid

C22H40O5Si — CID 10716635

IUPAC3-[(1S,6R)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid
SMILESCCOC(=O)[C@]1(CO[Si](C(C)C)(C(C)C)C(C)C)CCC=C[C@@H]1CCC(=O)O
InChIInChI=1S/C22H40O5Si/c1-8-26-21(25)22(14-10-9-11-19(22)12-13-20(23)24)15-27-28(16(2)3,17(4)5)18(6)7/h9,11,16-19H,8,10,12-15H2,1-7H3,(H,23,24)/t19-,22+/m1/s1
InChIKeySBVFBMNAUFEIOS-KNQAVFIVSA-N
MW412.64 g/mol
LogP5.56
Rot. Bonds11

About 3-[(1S,6R)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid

3-[(1S,6R)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid (PubChem CID 10716635) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is 3-[(1S,6R)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,6R)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid
PubChem CID10716635
Molecular FormulaC22H40O5Si
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Name3-[(1S,6R)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid
SMILESCCOC(=O)[C@]1(CO[Si](C(C)C)(C(C)C)C(C)C)CCC=C[C@@H]1CCC(=O)O
InChIInChI=1S/C22H40O5Si/c1-8-26-21(25)22(14-10-9-11-19(22)12-13-20(23)24)15-27-28(16(2)3,17(4)5)18(6)7/h9,11,16-19H,8,10,12-15H2,1-7H3,(H,23,24)/t19-,22+/m1/s1
InChIKeySBVFBMNAUFEIOS-KNQAVFIVSA-N
XLogP5.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,6R)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid?
The IUPAC name of 3-[(1S,6R)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid (CID 10716635) is 3-[(1S,6R)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,6R)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid?
The canonical SMILES for 3-[(1S,6R)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid is CCOC(=O)[C@]1(CO[Si](C(C)C)(C(C)C)C(C)C)CCC=C[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(1S,6R)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid?
The InChIKey is SBVFBMNAUFEIOS-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H40O5Si/c1-8-26-21(25)22(14-10-9-11-19(22)12-13-20(23)24)15-27-28(16(2)3,17(4)5)18(6)7/h9,11,16-19H,8,10,12-15H2,1-7H3,(H,23,24)/t19-,22+/m1/s1.
What are the key properties of 3-[(1S,6R)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid?
3-[(1S,6R)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid has a molecular weight of 412.64 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,6R)-6-ethoxycarbonyl-6-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl]propanoic acid is sourced from PubChem (CID 10716635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).