(2R,3R,4S,5R,6R)-2-[(3S,4E,7S,9S)-10-(hydroxymethyl)-3,5,7,9-tetramethylundeca-4,10-dienyl]-3,5-dimethyl-6-(2-trimethylsilylethynyl)oxan-4-ol

C28H50O3Si — CID 46197729

IUPAC(2R,3R,4S,5R,6R)-2-[(3S,4E,7S,9S)-10-(hydroxymethyl)-3,5,7,9-tetramethylundeca-4,10-dienyl]-3,5-dimethyl-6-(2-trimethylsilylethynyl)oxan-4-ol
SMILESC=C(CO)[C@@H](C)C[C@H](C)C/C(C)=C/[C@@H](C)CC[C@H]1O[C@@H](C#C[Si](C)(C)C)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C28H50O3Si/c1-19(15-20(2)16-21(3)17-22(4)23(5)18-29)11-12-26-24(6)28(30)25(7)27(31-26)13-14-32(8,9)10/h15,19,21-22,24-30H,5,11-12,16-18H2,1-4,6-10H3/b20-15+/t19-,21+,22-,24-,25-,26+,27-,28-/m0/s1
InChIKeyPVEXIEQQGAPPEI-BQCAMUDKSA-N
MW462.79 g/mol
LogP6.23
Rot. Bonds10

About (2R,3R,4S,5R,6R)-2-[(3S,4E,7S,9S)-10-(hydroxymethyl)-3,5,7,9-tetramethylundeca-4,10-dienyl]-3,5-dimethyl-6-(2-trimethylsilylethynyl)oxan-4-ol

(2R,3R,4S,5R,6R)-2-[(3S,4E,7S,9S)-10-(hydroxymethyl)-3,5,7,9-tetramethylundeca-4,10-dienyl]-3,5-dimethyl-6-(2-trimethylsilylethynyl)oxan-4-ol (PubChem CID 46197729) has the molecular formula C28H50O3Si and a molecular weight of 462.79 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[(3S,4E,7S,9S)-10-(hydroxymethyl)-3,5,7,9-tetramethylundeca-4,10-dienyl]-3,5-dimethyl-6-(2-trimethylsilylethynyl)oxan-4-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[(3S,4E,7S,9S)-10-(hydroxymethyl)-3,5,7,9-tetramethylundeca-4,10-dienyl]-3,5-dimethyl-6-(2-trimethylsilylethynyl)oxan-4-ol
PubChem CID46197729
Molecular FormulaC28H50O3Si
Molecular Weight462.79 g/mol
Exact Mass462.35
IUPAC Name(2R,3R,4S,5R,6R)-2-[(3S,4E,7S,9S)-10-(hydroxymethyl)-3,5,7,9-tetramethylundeca-4,10-dienyl]-3,5-dimethyl-6-(2-trimethylsilylethynyl)oxan-4-ol
SMILESC=C(CO)[C@@H](C)C[C@H](C)C/C(C)=C/[C@@H](C)CC[C@H]1O[C@@H](C#C[Si](C)(C)C)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C28H50O3Si/c1-19(15-20(2)16-21(3)17-22(4)23(5)18-29)11-12-26-24(6)28(30)25(7)27(31-26)13-14-32(8,9)10/h15,19,21-22,24-30H,5,11-12,16-18H2,1-4,6-10H3/b20-15+/t19-,21+,22-,24-,25-,26+,27-,28-/m0/s1
InChIKeyPVEXIEQQGAPPEI-BQCAMUDKSA-N
XLogP6.23
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.79
LogP ≤ 56.23
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R,6R)-2-[(3S,4E,7S,9S)-10-(hydroxymethyl)-3,5,7,9-tetramethylundeca-4,10-dienyl]-3,5-dimethyl-6-(2-trimethylsilylethynyl)oxan-4-ol with MolForge

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Related Compounds

2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]ethanol
CID 11292059
(E,4S)-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl]pent-2-en-1-ol
CID 16680394
(E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol
CID 46197730
(E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol
CID 154709049
(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol
CID 166443981
(2E)-3,7-dimethylocta-2,6-dien-1-ol;4-methyl-2-(2-methylpropyl)oxan-4-ol
CID 175351472
(2S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-4-methylcyclohexen-1-yl]but-3-en-2-ol
CID 9972714
(2R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-4-methylcyclohexen-1-yl]but-3-en-2-ol
CID 10380719
(E,4R,6S,7R,8S,10S)-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-yne-1,7-diol
CID 10571229
(3R,4R)-3-(cyclohexen-1-yl)-1-trimethylsilyloct-1-yn-4-ol
CID 10850251
1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 10879484
(E)-3-[(1R,3R,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl]but-2-en-1-ol
CID 11035801

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[(3S,4E,7S,9S)-10-(hydroxymethyl)-3,5,7,9-tetramethylundeca-4,10-dienyl]-3,5-dimethyl-6-(2-trimethylsilylethynyl)oxan-4-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[(3S,4E,7S,9S)-10-(hydroxymethyl)-3,5,7,9-tetramethylundeca-4,10-dienyl]-3,5-dimethyl-6-(2-trimethylsilylethynyl)oxan-4-ol (CID 46197729) is (2R,3R,4S,5R,6R)-2-[(3S,4E,7S,9S)-10-(hydroxymethyl)-3,5,7,9-tetramethylundeca-4,10-dienyl]-3,5-dimethyl-6-(2-trimethylsilylethynyl)oxan-4-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[(3S,4E,7S,9S)-10-(hydroxymethyl)-3,5,7,9-tetramethylundeca-4,10-dienyl]-3,5-dimethyl-6-(2-trimethylsilylethynyl)oxan-4-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[(3S,4E,7S,9S)-10-(hydroxymethyl)-3,5,7,9-tetramethylundeca-4,10-dienyl]-3,5-dimethyl-6-(2-trimethylsilylethynyl)oxan-4-ol is C=C(CO)[C@@H](C)C[C@H](C)C/C(C)=C/[C@@H](C)CC[C@H]1O[C@@H](C#C[Si](C)(C)C)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[(3S,4E,7S,9S)-10-(hydroxymethyl)-3,5,7,9-tetramethylundeca-4,10-dienyl]-3,5-dimethyl-6-(2-trimethylsilylethynyl)oxan-4-ol?
The InChIKey is PVEXIEQQGAPPEI-BQCAMUDKSA-N. The full InChI is InChI=1S/C28H50O3Si/c1-19(15-20(2)16-21(3)17-22(4)23(5)18-29)11-12-26-24(6)28(30)25(7)27(31-26)13-14-32(8,9)10/h15,19,21-22,24-30H,5,11-12,16-18H2,1-4,6-10H3/b20-15+/t19-,21+,22-,24-,25-,26+,27-,28-/m0/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[(3S,4E,7S,9S)-10-(hydroxymethyl)-3,5,7,9-tetramethylundeca-4,10-dienyl]-3,5-dimethyl-6-(2-trimethylsilylethynyl)oxan-4-ol?
(2R,3R,4S,5R,6R)-2-[(3S,4E,7S,9S)-10-(hydroxymethyl)-3,5,7,9-tetramethylundeca-4,10-dienyl]-3,5-dimethyl-6-(2-trimethylsilylethynyl)oxan-4-ol has a molecular weight of 462.79 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[(3S,4E,7S,9S)-10-(hydroxymethyl)-3,5,7,9-tetramethylundeca-4,10-dienyl]-3,5-dimethyl-6-(2-trimethylsilylethynyl)oxan-4-ol is sourced from PubChem (CID 46197729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).