(6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyltetradeca-8,12-dien-10-yne-2,3-diol

C22H40O3Si — CID 135022043

IUPAC(6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyltetradeca-8,12-dien-10-yne-2,3-diol
SMILESC[C@@H](C/C=C/C#C/C=C/CO[Si](C)(C)C(C)(C)C)CCC(O)C(C)(C)O
InChIInChI=1S/C22H40O3Si/c1-19(16-17-20(23)22(5,6)24)15-13-11-9-10-12-14-18-25-26(7,8)21(2,3)4/h11-14,19-20,23-24H,15-18H2,1-8H3/b13-11+,14-12+/t19-,20?/m0/s1
InChIKeyPBAFYEVFSUVCOU-MNVMCLJKSA-N
MW380.65 g/mol
LogP5.06
Rot. Bonds9

About (6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyltetradeca-8,12-dien-10-yne-2,3-diol

(6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyltetradeca-8,12-dien-10-yne-2,3-diol (PubChem CID 135022043) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is (6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyltetradeca-8,12-dien-10-yne-2,3-diol.

Molecular Properties

Compound Name(6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyltetradeca-8,12-dien-10-yne-2,3-diol
PubChem CID135022043
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Name(6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyltetradeca-8,12-dien-10-yne-2,3-diol
SMILESC[C@@H](C/C=C/C#C/C=C/CO[Si](C)(C)C(C)(C)C)CCC(O)C(C)(C)O
InChIInChI=1S/C22H40O3Si/c1-19(16-17-20(23)22(5,6)24)15-13-11-9-10-12-14-18-25-26(7,8)21(2,3)4/h11-14,19-20,23-24H,15-18H2,1-8H3/b13-11+,14-12+/t19-,20?/m0/s1
InChIKeyPBAFYEVFSUVCOU-MNVMCLJKSA-N
XLogP5.06
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,2R,6S,7R,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,6,9-trimethyl-2,7-bis(triethylsilyloxy)undec-3-en-1-ol
CID 45103009
(2r,3r)-1-[(1r,5r,6s)-6-(t-Butyldimethyl-silyloxymethyl)-5-methylcyclohex-3-en-1-yl]-3-methylpent-4-yne-2,3-diol
CID 129746869
(2s,3s)-1-[(1r,5r,6s)-6-(t-Butyldimethylsilyloxymethyl)-5-methylcyclo-hex-3-en-1-yl]-3-methylpent-4-yne-2,3-diol
CID 129746948
(2s,3r)-1-[(1r,5r,6s)-6-(t-Butyldimethylsilyl-oxymethyl)-5-methylcyclohex-3-en-1-yl]-3-methyl-pent-4-yne-2,3-diol
CID 129747482
(1r,4Ar,6r,7r,8z,10s,11z,12as)-11-({[t-butyl-(dimethyl)silyl]oxy}methyl)-1,7-dimethyl-1,4,4a,5,6,7,10,12a-octahydrobenzo[10]annulene-6,7,10-triol
CID 129751485
(1r,4Ar,6s,7s,8z,10s,11z,12as)-11-(t-butyldimethylsilyloxymethyl)-1,7-dimethyl-1,4,4a,5,6,7,10,12a-octahydrobenzo[10]annulene-6,7,10-triol
CID 129757669
(6R,8E,10Z,12E)-14-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyltetradeca-8,10,12-triene-2,3-diol
CID 135022083
(Z)-9-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-7-en-6-ol
CID 10251138
(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecylcyclopent-2-en-1-ol
CID 10928304
(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecylcyclopent-2-en-1-ol
CID 11102213
(1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-2-prop-2-enylcyclopent-3-en-1-ol
CID 18636593
(1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-2-prop-2-enylcyclopent-3-en-1-ol
CID 18636601

Frequently Asked Questions

What is the IUPAC name of (6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyltetradeca-8,12-dien-10-yne-2,3-diol?
The IUPAC name of (6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyltetradeca-8,12-dien-10-yne-2,3-diol (CID 135022043) is (6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyltetradeca-8,12-dien-10-yne-2,3-diol.
What is the SMILES notation for (6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyltetradeca-8,12-dien-10-yne-2,3-diol?
The canonical SMILES for (6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyltetradeca-8,12-dien-10-yne-2,3-diol is C[C@@H](C/C=C/C#C/C=C/CO[Si](C)(C)C(C)(C)C)CCC(O)C(C)(C)O.
What is the InChIKey of (6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyltetradeca-8,12-dien-10-yne-2,3-diol?
The InChIKey is PBAFYEVFSUVCOU-MNVMCLJKSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-19(16-17-20(23)22(5,6)24)15-13-11-9-10-12-14-18-25-26(7,8)21(2,3)4/h11-14,19-20,23-24H,15-18H2,1-8H3/b13-11+,14-12+/t19-,20?/m0/s1.
What are the key properties of (6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyltetradeca-8,12-dien-10-yne-2,3-diol?
(6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyltetradeca-8,12-dien-10-yne-2,3-diol has a molecular weight of 380.65 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyltetradeca-8,12-dien-10-yne-2,3-diol is sourced from PubChem (CID 135022043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).