ethyl (4R,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4,8-dimethylnonanoate

C25H54O5Si2 — CID 102469145

IUPACethyl (4R,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4,8-dimethylnonanoate
SMILESCCOC(=O)CC(O)[C@H](C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H54O5Si2/c1-14-28-23(27)17-21(26)19(2)15-16-22(30-32(12,13)25(7,8)9)20(3)18-29-31(10,11)24(4,5)6/h19-22,26H,14-18H2,1-13H3/t19-,20+,21?,22+/m1/s1
InChIKeyLGEWWMZTVQDKBH-PUZDIZQLSA-N
MW490.87 g/mol
LogP6.77
Rot. Bonds13

About ethyl (4R,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4,8-dimethylnonanoate

ethyl (4R,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4,8-dimethylnonanoate (PubChem CID 102469145) has the molecular formula C25H54O5Si2 and a molecular weight of 490.87 g/mol. Its IUPAC name is ethyl (4R,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4,8-dimethylnonanoate.

Molecular Properties

Compound Nameethyl (4R,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4,8-dimethylnonanoate
PubChem CID102469145
Molecular FormulaC25H54O5Si2
Molecular Weight490.87 g/mol
Exact Mass490.35
IUPAC Nameethyl (4R,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4,8-dimethylnonanoate
SMILESCCOC(=O)CC(O)[C@H](C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H54O5Si2/c1-14-28-23(27)17-21(26)19(2)15-16-22(30-32(12,13)25(7,8)9)20(3)18-29-31(10,11)24(4,5)6/h19-22,26H,14-18H2,1-13H3/t19-,20+,21?,22+/m1/s1
InChIKeyLGEWWMZTVQDKBH-PUZDIZQLSA-N
XLogP6.77
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.87
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (4R,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4,8-dimethylnonanoate with MolForge

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Related Compounds

ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 11174970
ethyl (2R,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 11278132
(5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6-dimethylheptan-3-one
CID 101412599
ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate
CID 102382083
ethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoate
CID 101084181
(2R,3R,4S,6S,7S)-4,6,8-tris[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethyloctan-2-ol
CID 71664998
ethyl 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxypentanoate;ethyl 4,5-dihydroxypentanoate
CID 158562183
ethyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate
CID 11558121
ethyl (Z,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,6-dimethylhept-5-enoate
CID 134952080
(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]nonan-3-one
CID 132991372
(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-en-3-ol
CID 11276618
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 15382070

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4,8-dimethylnonanoate?
The IUPAC name of ethyl (4R,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4,8-dimethylnonanoate (CID 102469145) is ethyl (4R,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4,8-dimethylnonanoate.
What is the SMILES notation for ethyl (4R,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4,8-dimethylnonanoate?
The canonical SMILES for ethyl (4R,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4,8-dimethylnonanoate is CCOC(=O)CC(O)[C@H](C)CC[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 ethyl (4R,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4,8-dimethylnonanoate?
The InChIKey is LGEWWMZTVQDKBH-PUZDIZQLSA-N. The full InChI is InChI=1S/C25H54O5Si2/c1-14-28-23(27)17-21(26)19(2)15-16-22(30-32(12,13)25(7,8)9)20(3)18-29-31(10,11)24(4,5)6/h19-22,26H,14-18H2,1-13H3/t19-,20+,21?,22+/m1/s1.
What are the key properties of ethyl (4R,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4,8-dimethylnonanoate?
ethyl (4R,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4,8-dimethylnonanoate has a molecular weight of 490.87 g/mol, XLogP of 6.77, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4,8-dimethylnonanoate is sourced from PubChem (CID 102469145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).