methyl (E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-tri(propan-2-yl)silyloxynon-5-enoate

C23H44O3Si — CID 16756926

IUPACmethyl (E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-tri(propan-2-yl)silyloxynon-5-enoate
SMILESC=C(/C=C(\C)[C@@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](C)C(=O)OC
InChIInChI=1S/C23H44O3Si/c1-16(2)27(17(3)4,18(5)6)26-13-12-20(8)21(9)14-19(7)15-22(10)23(24)25-11/h14,16-18,20,22H,7,12-13,15H2,1-6,8-11H3/b21-14+/t20-,22+/m0/s1
InChIKeyCUNBHTZXXYVYMY-IBMUGYARSA-N
MW396.69 g/mol
LogP6.91
Rot. Bonds12

About methyl (E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-tri(propan-2-yl)silyloxynon-5-enoate

methyl (E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-tri(propan-2-yl)silyloxynon-5-enoate (PubChem CID 16756926) has the molecular formula C23H44O3Si and a molecular weight of 396.69 g/mol. Its IUPAC name is methyl (E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-tri(propan-2-yl)silyloxynon-5-enoate.

Molecular Properties

Compound Namemethyl (E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-tri(propan-2-yl)silyloxynon-5-enoate
PubChem CID16756926
Molecular FormulaC23H44O3Si
Molecular Weight396.69 g/mol
Exact Mass396.31
IUPAC Namemethyl (E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-tri(propan-2-yl)silyloxynon-5-enoate
SMILESC=C(/C=C(\C)[C@@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](C)C(=O)OC
InChIInChI=1S/C23H44O3Si/c1-16(2)27(17(3)4,18(5)6)26-13-12-20(8)21(9)14-19(7)15-22(10)23(24)25-11/h14,16-18,20,22H,7,12-13,15H2,1-6,8-11H3/b21-14+/t20-,22+/m0/s1
InChIKeyCUNBHTZXXYVYMY-IBMUGYARSA-N
XLogP6.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.69
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-tri(propan-2-yl)silyloxynon-5-enoate?
The IUPAC name of methyl (E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-tri(propan-2-yl)silyloxynon-5-enoate (CID 16756926) is methyl (E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-tri(propan-2-yl)silyloxynon-5-enoate.
What is the SMILES notation for methyl (E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-tri(propan-2-yl)silyloxynon-5-enoate?
The canonical SMILES for methyl (E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-tri(propan-2-yl)silyloxynon-5-enoate is C=C(/C=C(\C)[C@@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-tri(propan-2-yl)silyloxynon-5-enoate?
The InChIKey is CUNBHTZXXYVYMY-IBMUGYARSA-N. The full InChI is InChI=1S/C23H44O3Si/c1-16(2)27(17(3)4,18(5)6)26-13-12-20(8)21(9)14-19(7)15-22(10)23(24)25-11/h14,16-18,20,22H,7,12-13,15H2,1-6,8-11H3/b21-14+/t20-,22+/m0/s1.
What are the key properties of methyl (E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-tri(propan-2-yl)silyloxynon-5-enoate?
methyl (E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-tri(propan-2-yl)silyloxynon-5-enoate has a molecular weight of 396.69 g/mol, XLogP of 6.91, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-tri(propan-2-yl)silyloxynon-5-enoate is sourced from PubChem (CID 16756926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).