(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

C24H44O4Si — CID 134940816

IUPAC(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
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-OCIAVTOQSA-N
MW424.70 g/mol
LogP5.52
Rot. Bonds11

About (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

(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 (PubChem CID 134940816) has the molecular formula C24H44O4Si and a molecular weight of 424.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134940816
Molecular FormulaC24H44O4Si
Molecular Weight424.70 g/mol
Exact Mass424.30
IUPAC Name(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
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-OCIAVTOQSA-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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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 (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?
The InChIKey is ZRCKRHGHUYNDPX-OCIAVTOQSA-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 (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?
(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 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 (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 is sourced from PubChem (CID 134940816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).