(2E,4R,5R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-ol

C32H66O6Si3 — CID 10394255

IUPAC(2E,4R,5R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-ol
SMILESC/C=C/[C@@H](OCOC)[C@H](O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H66O6Si3/c1-18-20-27(35-25-34-11)26(33)22-23-29(38-41(16,17)32(8,9)10)28(37-40(14,15)31(5,6)7)21-19-24-36-39(12,13)30(2,3)4/h18-23,26-29,33H,24-25H2,1-17H3/b20-18+,21-19+,23-22+/t26-,27-,28+,29+/m1/s1
InChIKeyAMGBPVJHMPYESW-PRAKYCADSA-N
MW631.13 g/mol
LogP8.83
Rot. Bonds16

About (2E,4R,5R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-ol

(2E,4R,5R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-ol (PubChem CID 10394255) has the molecular formula C32H66O6Si3 and a molecular weight of 631.13 g/mol. Its IUPAC name is (2E,4R,5R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-ol.

Molecular Properties

Compound Name(2E,4R,5R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-ol
PubChem CID10394255
Molecular FormulaC32H66O6Si3
Molecular Weight631.13 g/mol
Exact Mass630.42
IUPAC Name(2E,4R,5R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-ol
SMILESC/C=C/[C@@H](OCOC)[C@H](O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H66O6Si3/c1-18-20-27(35-25-34-11)26(33)22-23-29(38-41(16,17)32(8,9)10)28(37-40(14,15)31(5,6)7)21-19-24-36-39(12,13)30(2,3)4/h18-23,26-29,33H,24-25H2,1-17H3/b20-18+,21-19+,23-22+/t26-,27-,28+,29+/m1/s1
InChIKeyAMGBPVJHMPYESW-PRAKYCADSA-N
XLogP8.83
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.13
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze (2E,4R,5R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-ol with MolForge

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Related Compounds

(2R,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-ol
CID 11748235
2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-undec-4-en-6-ol (2)
CID 24864792
(2E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)nona-2,8-dien-1-ol
CID 46197055
(2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol
CID 46197056
(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,6R)-2-ethoxy-3,6-dihydro-2H-pyran-6-yl]ethanol
CID 101259942
(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)hept-2-en-1-ol
CID 134842571
(E,2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)hex-4-en-1-ol
CID 134863284
(4R,5E,7S)-7-(methoxymethoxy)-7-methyl-8-tri(propan-2-yl)silyloxyocta-1,5-dien-4-ol
CID 134939182
(2Z,5R,6E,8R)-5-hydroxy-8-(methoxymethoxy)-8-methyl-9-tri(propan-2-yl)silyloxynona-2,6-dienenitrile
CID 134947469
2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-undec-4-en-6-ol
CID 145927273
2-(tert-Butyl-dimethyl-silanyloxy)-dodeca-4,10-dien-6-ol
CID 145927284
2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-11-methyl-dodeca-4,10-dien-6-ol
CID 145927286

Frequently Asked Questions

What is the IUPAC name of (2E,4R,5R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-ol?
The IUPAC name of (2E,4R,5R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-ol (CID 10394255) is (2E,4R,5R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-ol.
What is the SMILES notation for (2E,4R,5R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-ol?
The canonical SMILES for (2E,4R,5R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-ol is C/C=C/[C@@H](OCOC)[C@H](O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,4R,5R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-ol?
The InChIKey is AMGBPVJHMPYESW-PRAKYCADSA-N. The full InChI is InChI=1S/C32H66O6Si3/c1-18-20-27(35-25-34-11)26(33)22-23-29(38-41(16,17)32(8,9)10)28(37-40(14,15)31(5,6)7)21-19-24-36-39(12,13)30(2,3)4/h18-23,26-29,33H,24-25H2,1-17H3/b20-18+,21-19+,23-22+/t26-,27-,28+,29+/m1/s1.
What are the key properties of (2E,4R,5R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-ol?
(2E,4R,5R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-ol has a molecular weight of 631.13 g/mol, XLogP of 8.83, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4R,5R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-ol is sourced from PubChem (CID 10394255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).