methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoate

C26H54O4Si2 — CID 10838664

IUPACmethyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoate
SMILESC=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(=O)OC
InChIInChI=1S/C26H54O4Si2/c1-16-17-23(29-31(14,15)26(10,11)12)21(8)24(22(9)25(27)28-13)30-32(18(2)3,19(4)5)20(6)7/h16,18-24H,1,17H2,2-15H3/t21-,22+,23-,24-/m1/s1
InChIKeyAJDQTWZIQWWRIT-UEQSERJNSA-N
MW486.89 g/mol
LogP7.96
Rot. Bonds13

About methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoate

methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoate (PubChem CID 10838664) has the molecular formula C26H54O4Si2 and a molecular weight of 486.89 g/mol. Its IUPAC name is methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoate.

Molecular Properties

Compound Namemethyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoate
PubChem CID10838664
Molecular FormulaC26H54O4Si2
Molecular Weight486.89 g/mol
Exact Mass486.36
IUPAC Namemethyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoate
SMILESC=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(=O)OC
InChIInChI=1S/C26H54O4Si2/c1-16-17-23(29-31(14,15)26(10,11)12)21(8)24(22(9)25(27)28-13)30-32(18(2)3,19(4)5)20(6)7/h16,18-24H,1,17H2,2-15H3/t21-,22+,23-,24-/m1/s1
InChIKeyAJDQTWZIQWWRIT-UEQSERJNSA-N
XLogP7.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.89
LogP ≤ 57.96
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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Related Compounds

Methyl (5S,6R)-5,6-bis((tert-butyldimethylsilyl)oxy)oct-7-enoate
CID 23730578
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-prop-2-enyloxan-2-one
CID 11150688
(4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one
CID 10914388
(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one
CID 10941869
(3R,4S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyldec-9-enoic acid
CID 10991561
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
(3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one
CID 11495287
methyl (3R,5S,6S,7R)-6-methyl-11-oxo-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundecanoate
CID 11768053
ethyl (4S)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-enoate
CID 12170568
(4S)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one
CID 21722574
(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
CID 44254187
[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate
CID 56590301

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoate?
The IUPAC name of methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoate (CID 10838664) is methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoate.
What is the SMILES notation for methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoate?
The canonical SMILES for methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoate is C=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(=O)OC.
What is the InChIKey of methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoate?
The InChIKey is AJDQTWZIQWWRIT-UEQSERJNSA-N. The full InChI is InChI=1S/C26H54O4Si2/c1-16-17-23(29-31(14,15)26(10,11)12)21(8)24(22(9)25(27)28-13)30-32(18(2)3,19(4)5)20(6)7/h16,18-24H,1,17H2,2-15H3/t21-,22+,23-,24-/m1/s1.
What are the key properties of methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoate?
methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoate has a molecular weight of 486.89 g/mol, XLogP of 7.96, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoate is sourced from PubChem (CID 10838664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).