(E,4R,6S,7R,8S,10S)-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-yne-1,7-diol

C20H38O4Si — CID 10571229

IUPAC(E,4R,6S,7R,8S,10S)-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-yne-1,7-diol
SMILESCO[C@@H](C[C@@H](C)CC#C[Si](C)(C)C)[C@@H](O)[C@H](C[C@@H](C)/C=C/CO)OC
InChIInChI=1S/C20H38O4Si/c1-16(10-8-12-21)14-18(23-3)20(22)19(24-4)15-17(2)11-9-13-25(5,6)7/h8,10,16-22H,11-12,14-15H2,1-7H3/b10-8+/t16-,17-,18-,19-,20-/m0/s1
InChIKeyLKWFOCWBVMBMHH-MKOMLMTRSA-N
MW370.61 g/mol
LogP3.25
Rot. Bonds11

About (E,4R,6S,7R,8S,10S)-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-yne-1,7-diol

(E,4R,6S,7R,8S,10S)-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-yne-1,7-diol (PubChem CID 10571229) has the molecular formula C20H38O4Si and a molecular weight of 370.61 g/mol. Its IUPAC name is (E,4R,6S,7R,8S,10S)-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-yne-1,7-diol.

Molecular Properties

Compound Name(E,4R,6S,7R,8S,10S)-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-yne-1,7-diol
PubChem CID10571229
Molecular FormulaC20H38O4Si
Molecular Weight370.61 g/mol
Exact Mass370.25
IUPAC Name(E,4R,6S,7R,8S,10S)-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-yne-1,7-diol
SMILESCO[C@@H](C[C@@H](C)CC#C[Si](C)(C)C)[C@@H](O)[C@H](C[C@@H](C)/C=C/CO)OC
InChIInChI=1S/C20H38O4Si/c1-16(10-8-12-21)14-18(23-3)20(22)19(24-4)15-17(2)11-9-13-25(5,6)7/h8,10,16-22H,11-12,14-15H2,1-7H3/b10-8+/t16-,17-,18-,19-,20-/m0/s1
InChIKeyLKWFOCWBVMBMHH-MKOMLMTRSA-N
XLogP3.25
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.61
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(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
(6R,8E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyltetradeca-8,12-dien-10-yne-2,3-diol
CID 135022043
(6E)-12-methyl-10-methylidene-13-[(2R)-6-(trimethylsilylmethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4,8-triol
CID 89242400
ethyl (E,4R,6S,7R,8S,10S)-7-hydroxy-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-ynoate
CID 10669392
[(2S,3S,6S)-3-methyl-6-[(E,2S)-6-methyl-2-tri(propan-2-yl)silyloxyhept-3-enyl]oxan-2-yl]methanol
CID 11292850
(E,2S)-1-[(2S,5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-ol
CID 11383128
(E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,9-trimethyl-2-methylideneundec-7-en-1-ol
CID 101505814
(E,4S,5R)-5-(2-trimethylsilylethynyl)dodec-2-en-4-ol
CID 102080044
(1S,6E,12S)-12-prop-1-en-2-yl-8-tri(propan-2-yl)silyloxycyclododec-6-en-2-yn-1-ol
CID 177430898

Frequently Asked Questions

What is the IUPAC name of (E,4R,6S,7R,8S,10S)-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-yne-1,7-diol?
The IUPAC name of (E,4R,6S,7R,8S,10S)-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-yne-1,7-diol (CID 10571229) is (E,4R,6S,7R,8S,10S)-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-yne-1,7-diol.
What is the SMILES notation for (E,4R,6S,7R,8S,10S)-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-yne-1,7-diol?
The canonical SMILES for (E,4R,6S,7R,8S,10S)-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-yne-1,7-diol is CO[C@@H](C[C@@H](C)CC#C[Si](C)(C)C)[C@@H](O)[C@H](C[C@@H](C)/C=C/CO)OC.
What is the InChIKey of (E,4R,6S,7R,8S,10S)-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-yne-1,7-diol?
The InChIKey is LKWFOCWBVMBMHH-MKOMLMTRSA-N. The full InChI is InChI=1S/C20H38O4Si/c1-16(10-8-12-21)14-18(23-3)20(22)19(24-4)15-17(2)11-9-13-25(5,6)7/h8,10,16-22H,11-12,14-15H2,1-7H3/b10-8+/t16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (E,4R,6S,7R,8S,10S)-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-yne-1,7-diol?
(E,4R,6S,7R,8S,10S)-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-yne-1,7-diol has a molecular weight of 370.61 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,6S,7R,8S,10S)-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-yne-1,7-diol is sourced from PubChem (CID 10571229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).