2-[(2S,3R,4S,5R,6S)-6-(2-iodoethynyl)-4,5-bis(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]ethynyl-trimethylsilane

C19H31IO7Si — CID 134885086

IUPAC2-[(2S,3R,4S,5R,6S)-6-(2-iodoethynyl)-4,5-bis(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]ethynyl-trimethylsilane
SMILESCOCOC[C@H]1O[C@@H](C#CI)[C@H](OCOC)[C@@H](OCOC)[C@@H]1C#C[Si](C)(C)C
InChIInChI=1S/C19H31IO7Si/c1-21-12-24-11-17-15(8-10-28(4,5)6)18(25-13-22-2)19(26-14-23-3)16(27-17)7-9-20/h15-19H,11-14H2,1-6H3/t15-,16+,17-,18+,19+/m1/s1
InChIKeyGNVFHWNETHHMLX-LFDJNIOPSA-N
MW526.44 g/mol
LogP2.25
Rot. Bonds10

About 2-[(2S,3R,4S,5R,6S)-6-(2-iodoethynyl)-4,5-bis(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]ethynyl-trimethylsilane

2-[(2S,3R,4S,5R,6S)-6-(2-iodoethynyl)-4,5-bis(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]ethynyl-trimethylsilane (PubChem CID 134885086) has the molecular formula C19H31IO7Si and a molecular weight of 526.44 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R,6S)-6-(2-iodoethynyl)-4,5-bis(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R,6S)-6-(2-iodoethynyl)-4,5-bis(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]ethynyl-trimethylsilane
PubChem CID134885086
Molecular FormulaC19H31IO7Si
Molecular Weight526.44 g/mol
Exact Mass526.09
IUPAC Name2-[(2S,3R,4S,5R,6S)-6-(2-iodoethynyl)-4,5-bis(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]ethynyl-trimethylsilane
SMILESCOCOC[C@H]1O[C@@H](C#CI)[C@H](OCOC)[C@@H](OCOC)[C@@H]1C#C[Si](C)(C)C
InChIInChI=1S/C19H31IO7Si/c1-21-12-24-11-17-15(8-10-28(4,5)6)18(25-13-22-2)19(26-14-23-3)16(27-17)7-9-20/h15-19H,11-14H2,1-6H3/t15-,16+,17-,18+,19+/m1/s1
InChIKeyGNVFHWNETHHMLX-LFDJNIOPSA-N
XLogP2.25
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(2S,3R,4S,5R,6S)-6-(2-iodoethynyl)-4,5-bis(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]ethynyl-trimethylsilane with MolForge

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Related Compounds

(2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane
CID 134884997
Obmcahwikustfn-qqxkllmisa-
CID 21591664
[(4S,6S)-6-[(2R,3S,5R,6S)-3,6-dimethoxy-5-methyloxan-2-yl]-6-methoxy-4-methylhex-1-ynyl]-trimethylsilane
CID 10546210
[(2S,3R,4S,5R,6S)-4-(methoxymethoxy)-2-[4-[(2S,3R,4S,5R,6S)-4-(methoxymethoxy)-2-(methoxymethoxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-3-yl]buta-1,3-diynyl]-6-(methoxymethoxymethyl)-5-(2-trimethylsilylethynyl)oxan-3-yl]oxy-tri(propan-2-yl)silane
CID 11829146
2-[(2R,3R,4S,5R,6S)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)-5-(2-trimethylgermylethynyl)oxan-2-yl]ethynyl-trimethylsilane
CID 21591665
[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-5-(2-iodoethynyl)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate
CID 23257327

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R,6S)-6-(2-iodoethynyl)-4,5-bis(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[(2S,3R,4S,5R,6S)-6-(2-iodoethynyl)-4,5-bis(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]ethynyl-trimethylsilane (CID 134885086) is 2-[(2S,3R,4S,5R,6S)-6-(2-iodoethynyl)-4,5-bis(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[(2S,3R,4S,5R,6S)-6-(2-iodoethynyl)-4,5-bis(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[(2S,3R,4S,5R,6S)-6-(2-iodoethynyl)-4,5-bis(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]ethynyl-trimethylsilane is COCOC[C@H]1O[C@@H](C#CI)[C@H](OCOC)[C@@H](OCOC)[C@@H]1C#C[Si](C)(C)C.
What is the InChIKey of 2-[(2S,3R,4S,5R,6S)-6-(2-iodoethynyl)-4,5-bis(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]ethynyl-trimethylsilane?
The InChIKey is GNVFHWNETHHMLX-LFDJNIOPSA-N. The full InChI is InChI=1S/C19H31IO7Si/c1-21-12-24-11-17-15(8-10-28(4,5)6)18(25-13-22-2)19(26-14-23-3)16(27-17)7-9-20/h15-19H,11-14H2,1-6H3/t15-,16+,17-,18+,19+/m1/s1.
What are the key properties of 2-[(2S,3R,4S,5R,6S)-6-(2-iodoethynyl)-4,5-bis(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]ethynyl-trimethylsilane?
2-[(2S,3R,4S,5R,6S)-6-(2-iodoethynyl)-4,5-bis(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]ethynyl-trimethylsilane has a molecular weight of 526.44 g/mol, XLogP of 2.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R,6S)-6-(2-iodoethynyl)-4,5-bis(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 134885086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).