methyl (E,4R,5R,6S,7R,8R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-4,6,8-trimethylnon-2-enoate

C25H52O5Si2 — CID 134916360

IUPACmethyl (E,4R,5R,6S,7R,8R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-4,6,8-trimethylnon-2-enoate
SMILESCOC(=O)/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O5Si2/c1-18(15-16-21(26)28-10)22(27)20(3)23(30-32(13,14)25(7,8)9)19(2)17-29-31(11,12)24(4,5)6/h15-16,18-20,22-23,27H,17H2,1-14H3/b16-15+/t18-,19-,20+,22-,23-/m1/s1
InChIKeyLFINRQUPPOBMFH-NXGGJLLYSA-N
MW488.86 g/mol
LogP6.40
Rot. Bonds11

About methyl (E,4R,5R,6S,7R,8R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-4,6,8-trimethylnon-2-enoate

methyl (E,4R,5R,6S,7R,8R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-4,6,8-trimethylnon-2-enoate (PubChem CID 134916360) has the molecular formula C25H52O5Si2 and a molecular weight of 488.86 g/mol. Its IUPAC name is methyl (E,4R,5R,6S,7R,8R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-4,6,8-trimethylnon-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R,5R,6S,7R,8R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-4,6,8-trimethylnon-2-enoate
PubChem CID134916360
Molecular FormulaC25H52O5Si2
Molecular Weight488.86 g/mol
Exact Mass488.34
IUPAC Namemethyl (E,4R,5R,6S,7R,8R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-4,6,8-trimethylnon-2-enoate
SMILESCOC(=O)/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O5Si2/c1-18(15-16-21(26)28-10)22(27)20(3)23(30-32(13,14)25(7,8)9)19(2)17-29-31(11,12)24(4,5)6/h15-16,18-20,22-23,27H,17H2,1-14H3/b16-15+/t18-,19-,20+,22-,23-/m1/s1
InChIKeyLFINRQUPPOBMFH-NXGGJLLYSA-N
XLogP6.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.86
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4R,5R,6S,7R,8R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-4,6,8-trimethylnon-2-enoate?
The IUPAC name of methyl (E,4R,5R,6S,7R,8R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-4,6,8-trimethylnon-2-enoate (CID 134916360) is methyl (E,4R,5R,6S,7R,8R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-4,6,8-trimethylnon-2-enoate.
What is the SMILES notation for methyl (E,4R,5R,6S,7R,8R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-4,6,8-trimethylnon-2-enoate?
The canonical SMILES for methyl (E,4R,5R,6S,7R,8R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-4,6,8-trimethylnon-2-enoate is COC(=O)/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,4R,5R,6S,7R,8R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-4,6,8-trimethylnon-2-enoate?
The InChIKey is LFINRQUPPOBMFH-NXGGJLLYSA-N. The full InChI is InChI=1S/C25H52O5Si2/c1-18(15-16-21(26)28-10)22(27)20(3)23(30-32(13,14)25(7,8)9)19(2)17-29-31(11,12)24(4,5)6/h15-16,18-20,22-23,27H,17H2,1-14H3/b16-15+/t18-,19-,20+,22-,23-/m1/s1.
What are the key properties of methyl (E,4R,5R,6S,7R,8R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-4,6,8-trimethylnon-2-enoate?
methyl (E,4R,5R,6S,7R,8R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-4,6,8-trimethylnon-2-enoate has a molecular weight of 488.86 g/mol, XLogP of 6.40, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R,5R,6S,7R,8R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-4,6,8-trimethylnon-2-enoate is sourced from PubChem (CID 134916360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).