(5Z,7S,8S,9E)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7,10-tetramethyl-3-trimethylsilyldodeca-1,5,9-triene-4,8-diol

C25H50O3Si2 — CID 135013679

IUPAC(5Z,7S,8S,9E)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7,10-tetramethyl-3-trimethylsilyldodeca-1,5,9-triene-4,8-diol
SMILESC=CC(C)(C(O)/C(C)=C\[C@H](C)[C@H](O)/C=C(\C)CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C
InChIInChI=1S/C25H50O3Si2/c1-14-25(8,29(9,10)11)23(27)21(4)18-20(3)22(26)17-19(2)15-16-28-30(12,13)24(5,6)7/h14,17-18,20,22-23,26-27H,1,15-16H2,2-13H3/b19-17+,21-18-/t20-,22+,23?,25?/m0/s1
InChIKeyGDGCDBQBBCIMSF-URHALUOPSA-N
MW454.84 g/mol
LogP6.93
Rot. Bonds11

About (5Z,7S,8S,9E)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7,10-tetramethyl-3-trimethylsilyldodeca-1,5,9-triene-4,8-diol

(5Z,7S,8S,9E)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7,10-tetramethyl-3-trimethylsilyldodeca-1,5,9-triene-4,8-diol (PubChem CID 135013679) has the molecular formula C25H50O3Si2 and a molecular weight of 454.84 g/mol. Its IUPAC name is (5Z,7S,8S,9E)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7,10-tetramethyl-3-trimethylsilyldodeca-1,5,9-triene-4,8-diol.

Molecular Properties

Compound Name(5Z,7S,8S,9E)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7,10-tetramethyl-3-trimethylsilyldodeca-1,5,9-triene-4,8-diol
PubChem CID135013679
Molecular FormulaC25H50O3Si2
Molecular Weight454.84 g/mol
Exact Mass454.33
IUPAC Name(5Z,7S,8S,9E)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7,10-tetramethyl-3-trimethylsilyldodeca-1,5,9-triene-4,8-diol
SMILESC=CC(C)(C(O)/C(C)=C\[C@H](C)[C@H](O)/C=C(\C)CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C
InChIInChI=1S/C25H50O3Si2/c1-14-25(8,29(9,10)11)23(27)21(4)18-20(3)22(26)17-19(2)15-16-28-30(12,13)24(5,6)7/h14,17-18,20,22-23,26-27H,1,15-16H2,2-13H3/b19-17+,21-18-/t20-,22+,23?,25?/m0/s1
InChIKeyGDGCDBQBBCIMSF-URHALUOPSA-N
XLogP6.93
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.84
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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CID 134950412
(1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol
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(Z)-7-[dimethyl(2-methylpentan-2-yl)silyl]oxy-4-fluoro-2-methylhept-4-en-3-ol
CID 21651787
7-[Dimethyl(2-methylpentan-2-yl)silyl]oxy-4-fluoro-2-methylhept-4-en-3-ol
CID 54233189
(Z)-4-[[dimethyl(2-methylpentan-2-yl)silyl]oxymethyl]-1-fluoro-5-methylhex-2-en-1-ol
CID 88610375
(Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-en-1-ol
CID 10693252
(2E,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-ol
CID 11098093
(3S,4S,5Z,8R)-6-[tert-butyl(dimethyl)silyl]-3-methylundeca-1,5-diene-4,8-diol
CID 11209176
(1R,4R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-ol
CID 11255806
(3R,5Z)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-2-tributylstannylhepta-1,5-dien-3-ol
CID 11295937
(4E,6S,7Z)-1-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnona-4,7-dien-3-ol
CID 11381004

Frequently Asked Questions

What is the IUPAC name of (5Z,7S,8S,9E)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7,10-tetramethyl-3-trimethylsilyldodeca-1,5,9-triene-4,8-diol?
The IUPAC name of (5Z,7S,8S,9E)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7,10-tetramethyl-3-trimethylsilyldodeca-1,5,9-triene-4,8-diol (CID 135013679) is (5Z,7S,8S,9E)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7,10-tetramethyl-3-trimethylsilyldodeca-1,5,9-triene-4,8-diol.
What is the SMILES notation for (5Z,7S,8S,9E)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7,10-tetramethyl-3-trimethylsilyldodeca-1,5,9-triene-4,8-diol?
The canonical SMILES for (5Z,7S,8S,9E)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7,10-tetramethyl-3-trimethylsilyldodeca-1,5,9-triene-4,8-diol is C=CC(C)(C(O)/C(C)=C\[C@H](C)[C@H](O)/C=C(\C)CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C.
What is the InChIKey of (5Z,7S,8S,9E)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7,10-tetramethyl-3-trimethylsilyldodeca-1,5,9-triene-4,8-diol?
The InChIKey is GDGCDBQBBCIMSF-URHALUOPSA-N. The full InChI is InChI=1S/C25H50O3Si2/c1-14-25(8,29(9,10)11)23(27)21(4)18-20(3)22(26)17-19(2)15-16-28-30(12,13)24(5,6)7/h14,17-18,20,22-23,26-27H,1,15-16H2,2-13H3/b19-17+,21-18-/t20-,22+,23?,25?/m0/s1.
What are the key properties of (5Z,7S,8S,9E)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7,10-tetramethyl-3-trimethylsilyldodeca-1,5,9-triene-4,8-diol?
(5Z,7S,8S,9E)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7,10-tetramethyl-3-trimethylsilyldodeca-1,5,9-triene-4,8-diol has a molecular weight of 454.84 g/mol, XLogP of 6.93, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7S,8S,9E)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7,10-tetramethyl-3-trimethylsilyldodeca-1,5,9-triene-4,8-diol is sourced from PubChem (CID 135013679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).