methyl (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate

C24H44O4Si — CID 10093867

IUPACmethyl (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate
SMILESC=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@@H](C)C(=O)OC
InChIInChI=1S/C24H44O4Si/c1-13-17(3)22(28-29(11,12)24(7,8)9)20(6)21(25)18(4)14-16(2)15-19(5)23(26)27-10/h14,18-20,22H,3,13,15H2,1-2,4-12H3/b16-14+/t18-,19-,20-,22-/m1/s1
InChIKeyLLABXBZJWPPWBQ-PEWISRHLSA-N
MW424.70 g/mol
LogP6.33
Rot. Bonds11

About methyl (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate

methyl (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate (PubChem CID 10093867) has the molecular formula C24H44O4Si and a molecular weight of 424.70 g/mol. Its IUPAC name is methyl (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate.

Molecular Properties

Compound Namemethyl (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate
PubChem CID10093867
Molecular FormulaC24H44O4Si
Molecular Weight424.70 g/mol
Exact Mass424.30
IUPAC Namemethyl (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate
SMILESC=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@@H](C)C(=O)OC
InChIInChI=1S/C24H44O4Si/c1-13-17(3)22(28-29(11,12)24(7,8)9)20(6)21(25)18(4)14-16(2)15-19(5)23(26)27-10/h14,18-20,22H,3,13,15H2,1-2,4-12H3/b16-14+/t18-,19-,20-,22-/m1/s1
InChIKeyLLABXBZJWPPWBQ-PEWISRHLSA-N
XLogP6.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.70
LogP ≤ 56.33
H-Bond Donors ≤ 50
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 methyl (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate?
The IUPAC name of methyl (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate (CID 10093867) is methyl (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate.
What is the SMILES notation for methyl (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate?
The canonical SMILES for methyl (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate is C=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate?
The InChIKey is LLABXBZJWPPWBQ-PEWISRHLSA-N. The full InChI is InChI=1S/C24H44O4Si/c1-13-17(3)22(28-29(11,12)24(7,8)9)20(6)21(25)18(4)14-16(2)15-19(5)23(26)27-10/h14,18-20,22H,3,13,15H2,1-2,4-12H3/b16-14+/t18-,19-,20-,22-/m1/s1.
What are the key properties of methyl (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate?
methyl (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate has a molecular weight of 424.70 g/mol, XLogP of 6.33, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate is sourced from PubChem (CID 10093867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).