(Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol

C29H58O6Si — CID 59678389

IUPAC(Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol
SMILESCOCO[C@H]([C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1O[C@@H](C)OC[C@@H]1C)[C@@H](C)CO
InChIInChI=1S/C29H58O6Si/c1-19(14-20(2)26(22(4)16-30)33-18-31-11)15-21(3)28(35-36(12,13)29(8,9)10)24(6)27-23(5)17-32-25(7)34-27/h14,20-28,30H,15-18H2,1-13H3/b19-14-/t20-,21-,22-,23-,24+,25-,26+,27-,28+/m0/s1
InChIKeyJCMCPOVGIHMSHU-SHSLGDQCSA-N
MW530.86 g/mol
LogP6.64
Rot. Bonds14

About (Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol

(Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol (PubChem CID 59678389) has the molecular formula C29H58O6Si and a molecular weight of 530.86 g/mol. Its IUPAC name is (Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol.

Molecular Properties

Compound Name(Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol
PubChem CID59678389
Molecular FormulaC29H58O6Si
Molecular Weight530.86 g/mol
Exact Mass530.40
IUPAC Name(Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol
SMILESCOCO[C@H]([C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1O[C@@H](C)OC[C@@H]1C)[C@@H](C)CO
InChIInChI=1S/C29H58O6Si/c1-19(14-20(2)26(22(4)16-30)33-18-31-11)15-21(3)28(35-36(12,13)29(8,9)10)24(6)27-23(5)17-32-25(7)34-27/h14,20-28,30H,15-18H2,1-13H3/b19-14-/t20-,21-,22-,23-,24+,25-,26+,27-,28+/m0/s1
InChIKeyJCMCPOVGIHMSHU-SHSLGDQCSA-N
XLogP6.64
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.86
LogP ≤ 56.64
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 (Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol with MolForge

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Related Compounds

2-[(2S,3S,4R)-2-[(E)-2-fluoro-9-[heptadecyl(dimethyl)silyl]non-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170682600
2-[(2S,3S,4R)-2-[(E)-9-[diheptyl(methyl)silyl]-2-fluoronon-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170682666
2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluoro-27-trimethylsilylheptacos-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170682749
2-[(2S,3S,4R)-2-[(E)-12-(1,1-dimethylsilinan-4-yl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170682798
(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
(2E,5S,6R,7R,8S,9R,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaen-8-ol
CID 24740598
(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
(3aS,6E,9R,10S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol
CID 44185031
[(1R,6S,7S)-1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol
CID 101792290
(2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol
CID 134834232
[1-[Tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol
CID 134835369
(3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol
CID 134836551

Frequently Asked Questions

What is the IUPAC name of (Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol?
The IUPAC name of (Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol (CID 59678389) is (Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol.
What is the SMILES notation for (Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol?
The canonical SMILES for (Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol is COCO[C@H]([C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1O[C@@H](C)OC[C@@H]1C)[C@@H](C)CO.
What is the InChIKey of (Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol?
The InChIKey is JCMCPOVGIHMSHU-SHSLGDQCSA-N. The full InChI is InChI=1S/C29H58O6Si/c1-19(14-20(2)26(22(4)16-30)33-18-31-11)15-21(3)28(35-36(12,13)29(8,9)10)24(6)27-23(5)17-32-25(7)34-27/h14,20-28,30H,15-18H2,1-13H3/b19-14-/t20-,21-,22-,23-,24+,25-,26+,27-,28+/m0/s1.
What are the key properties of (Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol?
(Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol has a molecular weight of 530.86 g/mol, XLogP of 6.64, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol is sourced from PubChem (CID 59678389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).