(E,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol

C24H44O4Si — CID 102299686

IUPAC(E,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol
SMILESC#CC[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C/COC1CCCCO1
InChIInChI=1S/C24H44O4Si/c1-9-14-21(25)20(3)23(28-29(7,8)24(4,5)6)19(2)15-10-12-17-26-22-16-11-13-18-27-22/h1,10,12,19-23,25H,11,13-18H2,2-8H3/b12-10+/t19-,20-,21+,22?,23-/m1/s1
InChIKeyZRCKRHGHUYNDPX-GJDBRERISA-N
MW424.70 g/mol
LogP5.52
Rot. Bonds11

About (E,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol

(E,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol (PubChem CID 102299686) has the molecular formula C24H44O4Si and a molecular weight of 424.70 g/mol. Its IUPAC name is (E,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol.

Molecular Properties

Compound Name(E,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol
PubChem CID102299686
Molecular FormulaC24H44O4Si
Molecular Weight424.70 g/mol
Exact Mass424.30
IUPAC Name(E,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol
SMILESC#CC[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C/COC1CCCCO1
InChIInChI=1S/C24H44O4Si/c1-9-14-21(25)20(3)23(28-29(7,8)24(4,5)6)19(2)15-10-12-17-26-22-16-11-13-18-27-22/h1,10,12,19-23,25H,11,13-18H2,2-8H3/b12-10+/t19-,20-,21+,22?,23-/m1/s1
InChIKeyZRCKRHGHUYNDPX-GJDBRERISA-N
XLogP5.52
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.70
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methyl-1-trimethylsilylnon-1-yn-5-ol
CID 16220681
(Z,5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-12-(oxan-2-yloxy)dodec-10-en-2-yn-5-ol
CID 24756154
(2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-3,6-dihydro-2H-pyran-6-ol
CID 134939960
(Z,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol
CID 134940816
(2R,3R,4S,5S,6S,7R,10E,12R,13R,14E,16R)-2-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-4,6,12,14,16-pentamethyl-3,5,13-tris(triethylsilyloxy)nonadeca-10,14-dien-7-ol
CID 134953249
[(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane
CID 25111730
(3R,4R,5R,6S,7R,8E,10E,13R,14Z,16E)-4-[tert-butyl(dimethyl)silyl]oxy-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]heptadeca-8,10,14,16-tetraen-6-ol
CID 101203637
(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z,18S)-19-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-ol
CID 59024490
(5S,6S,7R,8R,9S,13S,14S,15S,18S)-19-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-ol
CID 91242067
(2R,3R,6S)-6-[(E,2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-methylpent-3-enyl]-3-methyloxan-2-ol
CID 10383794
(Z,1S)-1-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol
CID 10696672
(3S,4R,5R,6S,7R,8E,10E,13R,14Z,16E)-4-[tert-butyl(dimethyl)silyl]oxy-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]heptadeca-8,10,14,16-tetraen-6-ol
CID 10865042

Frequently Asked Questions

What is the IUPAC name of (E,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol?
The IUPAC name of (E,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol (CID 102299686) is (E,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol.
What is the SMILES notation for (E,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol?
The canonical SMILES for (E,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol is C#CC[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C/COC1CCCCO1.
What is the InChIKey of (E,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol?
The InChIKey is ZRCKRHGHUYNDPX-GJDBRERISA-N. The full InChI is InChI=1S/C24H44O4Si/c1-9-14-21(25)20(3)23(28-29(7,8)24(4,5)6)19(2)15-10-12-17-26-22-16-11-13-18-27-22/h1,10,12,19-23,25H,11,13-18H2,2-8H3/b12-10+/t19-,20-,21+,22?,23-/m1/s1.
What are the key properties of (E,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol?
(E,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol has a molecular weight of 424.70 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol is sourced from PubChem (CID 102299686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).