methyl 2-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]acetate

C24H48O5Si2 — CID 101451496

IUPACmethyl 2-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]acetate
SMILESC=C[C@H](C)[C@@H]1O[C@H](CC(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O5Si2/c1-14-17(2)22-20(29-31(12,13)24(6,7)8)15-19(18(27-22)16-21(25)26-9)28-30(10,11)23(3,4)5/h14,17-20,22H,1,15-16H2,2-13H3/t17-,18+,19+,20-,22-/m0/s1
InChIKeyLVCQLQUOIOPRPR-MOFJNDHNSA-N
MW472.82 g/mol
LogP6.31
Rot. Bonds8

About methyl 2-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]acetate

methyl 2-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]acetate (PubChem CID 101451496) has the molecular formula C24H48O5Si2 and a molecular weight of 472.82 g/mol. Its IUPAC name is methyl 2-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]acetate
PubChem CID101451496
Molecular FormulaC24H48O5Si2
Molecular Weight472.82 g/mol
Exact Mass472.30
IUPAC Namemethyl 2-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]acetate
SMILESC=C[C@H](C)[C@@H]1O[C@H](CC(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O5Si2/c1-14-17(2)22-20(29-31(12,13)24(6,7)8)15-19(18(27-22)16-21(25)26-9)28-30(10,11)23(3,4)5/h14,17-20,22H,1,15-16H2,2-13H3/t17-,18+,19+,20-,22-/m0/s1
InChIKeyLVCQLQUOIOPRPR-MOFJNDHNSA-N
XLogP6.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.82
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[(4S,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-pentyl-6-prop-2-enyl-1,3-dioxepan-4-yl]acetate
CID 134878899
(3R,5S,6R)-6-[(1S,3S,5E,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methoxy-3,5-dimethyldeca-5,9-dienyl]-5-methoxy-3-methyloxan-2-one
CID 15694409
(3R,5S,6R)-6-[(1R,3S,5E,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methoxy-3,5-dimethyldeca-5,9-dienyl]-5-methoxy-3-methyloxan-2-one
CID 102532910
Diethyl 2-[7-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl]propanedioate
CID 53878703
methyl 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylideneoxan-2-yl]acetate
CID 150590711
(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhex-5-enyl)-5-methyloxolan-2-one
CID 156755172
(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one
CID 156755177
(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyoct-7-enyl)-5-methyloxolan-2-one
CID 156755181
methyl 2-[(2S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylideneoxan-2-yl]acetate
CID 173794839
methyl 2-[(2R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,2S,6R)-9-iodo-6-methyl-4-oxonon-8-en-2-yl]oxan-2-yl]acetate
CID 173977071
methyl 2-[(5S)-5-[(E,3R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-en-3-yl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]acetate
CID 173992102
2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-4-methylideneoxan-2-yl]propanoic acid
CID 174052934

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]acetate (CID 101451496) is methyl 2-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]acetate is C=C[C@H](C)[C@@H]1O[C@H](CC(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]acetate?
The InChIKey is LVCQLQUOIOPRPR-MOFJNDHNSA-N. The full InChI is InChI=1S/C24H48O5Si2/c1-14-17(2)22-20(29-31(12,13)24(6,7)8)15-19(18(27-22)16-21(25)26-9)28-30(10,11)23(3,4)5/h14,17-20,22H,1,15-16H2,2-13H3/t17-,18+,19+,20-,22-/m0/s1.
What are the key properties of methyl 2-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]acetate?
methyl 2-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]acetate has a molecular weight of 472.82 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]acetate is sourced from PubChem (CID 101451496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).