tert-butyl (3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3-(methoxymethoxy)-3-methyl-5-prop-2-enylundecanoate

C27H54O6Si — CID 134878855

IUPACtert-butyl (3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3-(methoxymethoxy)-3-methyl-5-prop-2-enylundecanoate
SMILESC=CC[C@H]([C@@H](O)CCCCC)[C@H](O[Si](C)(C)C(C)(C)C)[C@](C)(CC(=O)OC(C)(C)C)OCOC
InChIInChI=1S/C27H54O6Si/c1-13-15-16-18-22(28)21(17-14-2)24(33-34(11,12)26(6,7)8)27(9,31-20-30-10)19-23(29)32-25(3,4)5/h14,21-22,24,28H,2,13,15-20H2,1,3-12H3/t21-,22+,24+,27+/m1/s1
InChIKeyZTMHWKQCBKUAPO-QRSXMVCTSA-N
MW502.81 g/mol
LogP6.62
Rot. Bonds16

About tert-butyl (3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3-(methoxymethoxy)-3-methyl-5-prop-2-enylundecanoate

tert-butyl (3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3-(methoxymethoxy)-3-methyl-5-prop-2-enylundecanoate (PubChem CID 134878855) has the molecular formula C27H54O6Si and a molecular weight of 502.81 g/mol. Its IUPAC name is tert-butyl (3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3-(methoxymethoxy)-3-methyl-5-prop-2-enylundecanoate.

Molecular Properties

Compound Nametert-butyl (3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3-(methoxymethoxy)-3-methyl-5-prop-2-enylundecanoate
PubChem CID134878855
Molecular FormulaC27H54O6Si
Molecular Weight502.81 g/mol
Exact Mass502.37
IUPAC Nametert-butyl (3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3-(methoxymethoxy)-3-methyl-5-prop-2-enylundecanoate
SMILESC=CC[C@H]([C@@H](O)CCCCC)[C@H](O[Si](C)(C)C(C)(C)C)[C@](C)(CC(=O)OC(C)(C)C)OCOC
InChIInChI=1S/C27H54O6Si/c1-13-15-16-18-22(28)21(17-14-2)24(33-34(11,12)26(6,7)8)27(9,31-20-30-10)19-23(29)32-25(3,4)5/h14,21-22,24,28H,2,13,15-20H2,1,3-12H3/t21-,22+,24+,27+/m1/s1
InChIKeyZTMHWKQCBKUAPO-QRSXMVCTSA-N
XLogP6.62
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.81
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(4S,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-pentyl-6-prop-2-enyl-1,3-dioxepan-4-yl]acetate
CID 134878899
8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-5-enoic acid
CID 57204684
2-(1,1,2-Triethoxyethyl)undec-10-enoic acid
CID 88464592
(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhex-5-enyl)-5-methyloxolan-2-one
CID 156755172
(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one
CID 156755177
(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyoct-7-enyl)-5-methyloxolan-2-one
CID 156755181
tert-butyl (6R,9S,11S)-9-[diethyl(propan-2-yl)silyl]oxy-11-hydroxy-6-methyltetradec-13-enoate
CID 10504019
tert-butyl (6R,9S,11R)-9-[diethyl(propan-2-yl)silyl]oxy-11-hydroxy-6-methyltetradec-13-enoate
CID 10527815
(4S,5S)-5-[(2R,3S)-2-hydroxy-3-methylpent-4-enyl]-4-triethylsilyloxyoxolan-2-one
CID 11515180
Methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]undec-10-enoate
CID 23583719
ethyl 2-[(2R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-hydroxy-2-methyloxan-2-yl]acetate
CID 23643803
ethyl 2-[(2S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-hydroxy-2-methyloxan-2-yl]acetate
CID 23643804

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3-(methoxymethoxy)-3-methyl-5-prop-2-enylundecanoate?
The IUPAC name of tert-butyl (3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3-(methoxymethoxy)-3-methyl-5-prop-2-enylundecanoate (CID 134878855) is tert-butyl (3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3-(methoxymethoxy)-3-methyl-5-prop-2-enylundecanoate.
What is the SMILES notation for tert-butyl (3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3-(methoxymethoxy)-3-methyl-5-prop-2-enylundecanoate?
The canonical SMILES for tert-butyl (3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3-(methoxymethoxy)-3-methyl-5-prop-2-enylundecanoate is C=CC[C@H]([C@@H](O)CCCCC)[C@H](O[Si](C)(C)C(C)(C)C)[C@](C)(CC(=O)OC(C)(C)C)OCOC.
What is the InChIKey of tert-butyl (3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3-(methoxymethoxy)-3-methyl-5-prop-2-enylundecanoate?
The InChIKey is ZTMHWKQCBKUAPO-QRSXMVCTSA-N. The full InChI is InChI=1S/C27H54O6Si/c1-13-15-16-18-22(28)21(17-14-2)24(33-34(11,12)26(6,7)8)27(9,31-20-30-10)19-23(29)32-25(3,4)5/h14,21-22,24,28H,2,13,15-20H2,1,3-12H3/t21-,22+,24+,27+/m1/s1.
What are the key properties of tert-butyl (3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3-(methoxymethoxy)-3-methyl-5-prop-2-enylundecanoate?
tert-butyl (3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3-(methoxymethoxy)-3-methyl-5-prop-2-enylundecanoate has a molecular weight of 502.81 g/mol, XLogP of 6.62, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3-(methoxymethoxy)-3-methyl-5-prop-2-enylundecanoate is sourced from PubChem (CID 134878855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).