methyl (2Z,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-7-methyl-3-(trimethylsilylmethyl)nona-2,6-dienoate

C19H34O4Si — CID 101004449

IUPACmethyl (2Z,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-7-methyl-3-(trimethylsilylmethyl)nona-2,6-dienoate
SMILESCOC(=O)/C=C(/CC/C=C(\C)CC[C@@H]1O[C@@]1(C)CO)C[Si](C)(C)C
InChIInChI=1S/C19H34O4Si/c1-15(10-11-17-19(2,14-20)23-17)8-7-9-16(12-18(21)22-3)13-24(4,5)6/h8,12,17,20H,7,9-11,13-14H2,1-6H3/b15-8+,16-12-/t17-,19-/m0/s1
InChIKeyQLMIGPUDHAURJO-JQOFWLQZSA-N
MW354.56 g/mol
LogP4.08
Rot. Bonds10

About methyl (2Z,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-7-methyl-3-(trimethylsilylmethyl)nona-2,6-dienoate

methyl (2Z,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-7-methyl-3-(trimethylsilylmethyl)nona-2,6-dienoate (PubChem CID 101004449) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is methyl (2Z,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-7-methyl-3-(trimethylsilylmethyl)nona-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2Z,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-7-methyl-3-(trimethylsilylmethyl)nona-2,6-dienoate
PubChem CID101004449
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Namemethyl (2Z,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-7-methyl-3-(trimethylsilylmethyl)nona-2,6-dienoate
SMILESCOC(=O)/C=C(/CC/C=C(\C)CC[C@@H]1O[C@@]1(C)CO)C[Si](C)(C)C
InChIInChI=1S/C19H34O4Si/c1-15(10-11-17-19(2,14-20)23-17)8-7-9-16(12-18(21)22-3)13-24(4,5)6/h8,12,17,20H,7,9-11,13-14H2,1-6H3/b15-8+,16-12-/t17-,19-/m0/s1
InChIKeyQLMIGPUDHAURJO-JQOFWLQZSA-N
XLogP4.08
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,2E,6S,8S,9S,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 10711640
3-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-2H-furan-5-one
CID 163009959
3-[(3E,7E,11S)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-2H-furan-5-one
CID 163009960
[(E)-5-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
CID 12599686
[(5E,9E)-12-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate
CID 102168643
[(2E,6E)-9-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate
CID 102574037
[(5E,9E)-12-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate
CID 134834354
[(2E,6E)-9-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate
CID 162414140
methyl (2E,6E)-9-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
CID 11011465
(1S,2E,6S,8S,9R,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 10568580
(1S,2E,6S,8R,11E)-8-(hydroxymethyl)-3,12,16-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 10830422
[(2E,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate
CID 10913480

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-7-methyl-3-(trimethylsilylmethyl)nona-2,6-dienoate?
The IUPAC name of methyl (2Z,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-7-methyl-3-(trimethylsilylmethyl)nona-2,6-dienoate (CID 101004449) is methyl (2Z,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-7-methyl-3-(trimethylsilylmethyl)nona-2,6-dienoate.
What is the SMILES notation for methyl (2Z,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-7-methyl-3-(trimethylsilylmethyl)nona-2,6-dienoate?
The canonical SMILES for methyl (2Z,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-7-methyl-3-(trimethylsilylmethyl)nona-2,6-dienoate is COC(=O)/C=C(/CC/C=C(\C)CC[C@@H]1O[C@@]1(C)CO)C[Si](C)(C)C.
What is the InChIKey of methyl (2Z,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-7-methyl-3-(trimethylsilylmethyl)nona-2,6-dienoate?
The InChIKey is QLMIGPUDHAURJO-JQOFWLQZSA-N. The full InChI is InChI=1S/C19H34O4Si/c1-15(10-11-17-19(2,14-20)23-17)8-7-9-16(12-18(21)22-3)13-24(4,5)6/h8,12,17,20H,7,9-11,13-14H2,1-6H3/b15-8+,16-12-/t17-,19-/m0/s1.
What are the key properties of methyl (2Z,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-7-methyl-3-(trimethylsilylmethyl)nona-2,6-dienoate?
methyl (2Z,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-7-methyl-3-(trimethylsilylmethyl)nona-2,6-dienoate has a molecular weight of 354.56 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-7-methyl-3-(trimethylsilylmethyl)nona-2,6-dienoate is sourced from PubChem (CID 101004449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).