(E)-4-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-2-en-1-ol

C23H48O5Si2 — CID 10863498

IUPAC(E)-4-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-2-en-1-ol
SMILESCO[C@@H]1O[C@@H](C/C=C/CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O5Si2/c1-17-19(27-29(9,10)22(2,3)4)18(15-13-14-16-24)26-21(25-8)20(17)28-30(11,12)23(5,6)7/h13-14,17-21,24H,15-16H2,1-12H3/b14-13+/t17-,18-,19-,20+,21+/m0/s1
InChIKeyBUGZPQRDFZVVLR-HYOMVRIFSA-N
MW460.80 g/mol
LogP5.71
Rot. Bonds8

About (E)-4-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-2-en-1-ol

(E)-4-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-2-en-1-ol (PubChem CID 10863498) has the molecular formula C23H48O5Si2 and a molecular weight of 460.80 g/mol. Its IUPAC name is (E)-4-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-2-en-1-ol
PubChem CID10863498
Molecular FormulaC23H48O5Si2
Molecular Weight460.80 g/mol
Exact Mass460.30
IUPAC Name(E)-4-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-2-en-1-ol
SMILESCO[C@@H]1O[C@@H](C/C=C/CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O5Si2/c1-17-19(27-29(9,10)22(2,3)4)18(15-13-14-16-24)26-21(25-8)20(17)28-30(11,12)23(5,6)7/h13-14,17-21,24H,15-16H2,1-12H3/b14-13+/t17-,18-,19-,20+,21+/m0/s1
InChIKeyBUGZPQRDFZVVLR-HYOMVRIFSA-N
XLogP5.71
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.80
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-2-en-1-ol with MolForge

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Related Compounds

(Z,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-en-1-ol
CID 12158800
(6r,7s,10r)-10-t-Butyldimethylsilyloxy-2,2,7-trimethyl-1,3-dioxaspiro[5.5]undec-8-en-7-ol
CID 12994838
(2R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(oxan-2-yloxy)oct-7-en-4-ol
CID 15981858
(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-en-1-ol
CID 71523826
(1s,4s,5r)-4-(t-Butyldimethylsilyloxy)-5-((s)-1,4-dioxaspiro[4.5]decan-2-yl)cyclohex-2-enol
CID 129712971
(1r,4s,5r)-4-(t-Butyldimethylsilyloxy)-5-((s)-1,4-dioxaspiro[4.5]decan-2-yl)cyclohex-2-enol
CID 129713012
(3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol
CID 134836551
(E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol
CID 134931436
(2R,3R,4S,5S,6S,7R,10E,12R,13R,14E,16R)-2-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-4,6,12,14,16-pentamethyl-3,5,13-tris(triethylsilyloxy)nonadeca-10,14-dien-7-ol
CID 134953249
(2E)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethanol
CID 135027282
(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-6-(2-hydroxyethyl)oxan-2-ol
CID 135086556
triethyl-[(2S,3R,4R,6S)-6-methoxy-3-[(Z)-oct-2-enyl]-2-(triethylsilyloxymethyl)oxan-4-yl]oxysilane
CID 21593466

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-2-en-1-ol?
The IUPAC name of (E)-4-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-2-en-1-ol (CID 10863498) is (E)-4-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-2-en-1-ol.
What is the SMILES notation for (E)-4-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-2-en-1-ol?
The canonical SMILES for (E)-4-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-2-en-1-ol is CO[C@@H]1O[C@@H](C/C=C/CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-4-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-2-en-1-ol?
The InChIKey is BUGZPQRDFZVVLR-HYOMVRIFSA-N. The full InChI is InChI=1S/C23H48O5Si2/c1-17-19(27-29(9,10)22(2,3)4)18(15-13-14-16-24)26-21(25-8)20(17)28-30(11,12)23(5,6)7/h13-14,17-21,24H,15-16H2,1-12H3/b14-13+/t17-,18-,19-,20+,21+/m0/s1.
What are the key properties of (E)-4-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-2-en-1-ol?
(E)-4-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-2-en-1-ol has a molecular weight of 460.80 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-2-en-1-ol is sourced from PubChem (CID 10863498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).