ethyl (E,4S)-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-4-methoxy-3-(trimethylsilylmethyl)pent-2-enoate

C17H32O5Si — CID 10688839

IUPACethyl (E,4S)-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-4-methoxy-3-(trimethylsilylmethyl)pent-2-enoate
SMILESCCOC(=O)/C=C(/C[Si](C)(C)C)[C@H](C[C@]1(CO)OC1(C)C)OC
InChIInChI=1S/C17H32O5Si/c1-8-21-15(19)9-13(11-23(5,6)7)14(20-4)10-17(12-18)16(2,3)22-17/h9,14,18H,8,10-12H2,1-7H3/b13-9-/t14-,17+/m0/s1
InChIKeyDDIWPWUGTJQBJI-XKHVPYPXSA-N
MW344.52 g/mol
LogP2.76
Rot. Bonds9

About ethyl (E,4S)-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-4-methoxy-3-(trimethylsilylmethyl)pent-2-enoate

ethyl (E,4S)-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-4-methoxy-3-(trimethylsilylmethyl)pent-2-enoate (PubChem CID 10688839) has the molecular formula C17H32O5Si and a molecular weight of 344.52 g/mol. Its IUPAC name is ethyl (E,4S)-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-4-methoxy-3-(trimethylsilylmethyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-4-methoxy-3-(trimethylsilylmethyl)pent-2-enoate
PubChem CID10688839
Molecular FormulaC17H32O5Si
Molecular Weight344.52 g/mol
Exact Mass344.20
IUPAC Nameethyl (E,4S)-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-4-methoxy-3-(trimethylsilylmethyl)pent-2-enoate
SMILESCCOC(=O)/C=C(/C[Si](C)(C)C)[C@H](C[C@]1(CO)OC1(C)C)OC
InChIInChI=1S/C17H32O5Si/c1-8-21-15(19)9-13(11-23(5,6)7)14(20-4)10-17(12-18)16(2,3)22-17/h9,14,18H,8,10-12H2,1-7H3/b13-9-/t14-,17+/m0/s1
InChIKeyDDIWPWUGTJQBJI-XKHVPYPXSA-N
XLogP2.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

[(1R,2S,4E,8S,9R,10R)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-2-yl] 3-methylbut-2-enoate
CID 163038164
(3E,5R,8S,9E,13S,14R)-8-hydroxy-5,9,13,14-tetramethyl-5-triethylsilyloxy-1-oxacyclotetradeca-3,9-dien-2-one
CID 25213182
[(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R,7S)-7-hydroxy-4,8-dimethyl-4-triethylsilyloxynona-2,8-dienoate
CID 135021661
methyl (2E,6E)-9-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
CID 11011465
(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
methyl (2Z,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-7-methyl-3-(trimethylsilylmethyl)nona-2,6-dienoate
CID 101004449
[(2S,3S,4E,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-4-(2-methoxy-2-oxoethylidene)-2-methyloxan-3-yl] propanoate
CID 57931507
ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylpent-2-enoate
CID 10599438
methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(2-trimethylsilylethoxymethoxymethyl)oxiran-2-yl]-3-methylpent-2-enoate
CID 10601089
ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enoate
CID 10624814
methyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(trimethylsilyloxymethyl)oxiran-2-yl]nona-2,6-dienoate
CID 10665855
methyl (2E,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-(hydroxymethyl)-3,7-dimethylocta-2,7-dienoate
CID 10666133

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-4-methoxy-3-(trimethylsilylmethyl)pent-2-enoate?
The IUPAC name of ethyl (E,4S)-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-4-methoxy-3-(trimethylsilylmethyl)pent-2-enoate (CID 10688839) is ethyl (E,4S)-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-4-methoxy-3-(trimethylsilylmethyl)pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-4-methoxy-3-(trimethylsilylmethyl)pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-4-methoxy-3-(trimethylsilylmethyl)pent-2-enoate is CCOC(=O)/C=C(/C[Si](C)(C)C)[C@H](C[C@]1(CO)OC1(C)C)OC.
What is the InChIKey of ethyl (E,4S)-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-4-methoxy-3-(trimethylsilylmethyl)pent-2-enoate?
The InChIKey is DDIWPWUGTJQBJI-XKHVPYPXSA-N. The full InChI is InChI=1S/C17H32O5Si/c1-8-21-15(19)9-13(11-23(5,6)7)14(20-4)10-17(12-18)16(2,3)22-17/h9,14,18H,8,10-12H2,1-7H3/b13-9-/t14-,17+/m0/s1.
What are the key properties of ethyl (E,4S)-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-4-methoxy-3-(trimethylsilylmethyl)pent-2-enoate?
ethyl (E,4S)-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-4-methoxy-3-(trimethylsilylmethyl)pent-2-enoate has a molecular weight of 344.52 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-4-methoxy-3-(trimethylsilylmethyl)pent-2-enoate is sourced from PubChem (CID 10688839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).