[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]but-2-enoate

C28H52O4Si — CID 15426172

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]but-2-enoate
SMILESCC(C)=C(OC/C=C\CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C28H52O4Si/c1-19(2)25-15-14-24(11)18-26(25)32-28(29)27(20(3)4)30-16-12-13-17-31-33(21(5)6,22(7)8)23(9)10/h12-13,19,21-26H,14-18H2,1-11H3/b13-12-/t24-,25+,26-/m1/s1
InChIKeyWJYQVEXNJUUQOC-IXAXVPERSA-N
MW480.81 g/mol
LogP8.05
Rot. Bonds12

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]but-2-enoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]but-2-enoate (PubChem CID 15426172) has the molecular formula C28H52O4Si and a molecular weight of 480.81 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]but-2-enoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]but-2-enoate
PubChem CID15426172
Molecular FormulaC28H52O4Si
Molecular Weight480.81 g/mol
Exact Mass480.36
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]but-2-enoate
SMILESCC(C)=C(OC/C=C\CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C28H52O4Si/c1-19(2)25-15-14-24(11)18-26(25)32-28(29)27(20(3)4)30-16-12-13-17-31-33(21(5)6,22(7)8)23(9)10/h12-13,19,21-26H,14-18H2,1-11H3/b13-12-/t24-,25+,26-/m1/s1
InChIKeyWJYQVEXNJUUQOC-IXAXVPERSA-N
XLogP8.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.81
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]but-2-enoate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-methylbut-2-enoate
CID 10544870
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate
CID 10735628
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]but-3-enoate
CID 11113613
(E)-((1S,2R,5S)-2-isopropyl-5-methylcyclohexyl)-4-(trimethyl-silyl)but-2-enoate
CID 131748616
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-trimethylsilylbut-2-enoate
CID 173641170
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbut-2-enoate
CID 2381021
[2-(5-Methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylbut-2-enoate
CID 3883476
[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbut-2-enoate
CID 6597717
[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbut-2-enoate
CID 7675192
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbut-2-enoate
CID 7675195

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]but-2-enoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]but-2-enoate (CID 15426172) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]but-2-enoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]but-2-enoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]but-2-enoate is CC(C)=C(OC/C=C\CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]but-2-enoate?
The InChIKey is WJYQVEXNJUUQOC-IXAXVPERSA-N. The full InChI is InChI=1S/C28H52O4Si/c1-19(2)25-15-14-24(11)18-26(25)32-28(29)27(20(3)4)30-16-12-13-17-31-33(21(5)6,22(7)8)23(9)10/h12-13,19,21-26H,14-18H2,1-11H3/b13-12-/t24-,25+,26-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]but-2-enoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]but-2-enoate has a molecular weight of 480.81 g/mol, XLogP of 8.05, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]but-2-enoate is sourced from PubChem (CID 15426172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).