[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl] 3-[(2R,3S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]propanoate

C27H48O6Si — CID 11488840

IUPAC[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl] 3-[(2R,3S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]propanoate
SMILESC=C[C@H](C)[C@@H]1OCCC[C@H]1OC(=O)CC[C@H]1O[C@H]2CCCO[C@@H]2C[C@]1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O6Si/c1-9-19(2)25-21(13-11-17-30-25)32-24(28)15-14-23-27(6,33-34(7,8)26(3,4)5)18-22-20(31-23)12-10-16-29-22/h9,19-23,25H,1,10-18H2,2-8H3/t19-,20-,21+,22+,23+,25-,27-/m0/s1
InChIKeyGRTWWFKCHSLPOY-YTUOJORWSA-N
MW496.76 g/mol
LogP5.80
Rot. Bonds8

About [(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl] 3-[(2R,3S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]propanoate

[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl] 3-[(2R,3S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]propanoate (PubChem CID 11488840) has the molecular formula C27H48O6Si and a molecular weight of 496.76 g/mol. Its IUPAC name is [(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl] 3-[(2R,3S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]propanoate.

Molecular Properties

Compound Name[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl] 3-[(2R,3S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]propanoate
PubChem CID11488840
Molecular FormulaC27H48O6Si
Molecular Weight496.76 g/mol
Exact Mass496.32
IUPAC Name[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl] 3-[(2R,3S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]propanoate
SMILESC=C[C@H](C)[C@@H]1OCCC[C@H]1OC(=O)CC[C@H]1O[C@H]2CCCO[C@@H]2C[C@]1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O6Si/c1-9-19(2)25-21(13-11-17-30-25)32-24(28)15-14-23-27(6,33-34(7,8)26(3,4)5)18-22-20(31-23)12-10-16-29-22/h9,19-23,25H,1,10-18H2,2-8H3/t19-,20-,21+,22+,23+,25-,27-/m0/s1
InChIKeyGRTWWFKCHSLPOY-YTUOJORWSA-N
XLogP5.80
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.76
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl] 3-[(2R,3S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]propanoate with MolForge

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Related Compounds

(1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
CID 101270029
(4S,5R)-4-[[(2R,3S,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-3-methoxy-3-methyloxan-2-yl]methyl]-5-[(1R,2S)-1-(methoxymethoxy)-2-methylbut-3-enyl]oxolan-2-one
CID 134951435
(4S,5R)-5-[(1R,2S)-1-(methoxymethoxy)-2-methylbut-3-enyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxypent-4-en-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one
CID 135025521
(1S,3R,8R,10S,14S)-6,6-ditert-butyl-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-one
CID 158777005
(E,2S,6S,7S)-2-[(7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-7-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-methylnon-8-en-4-one
CID 160458171
(1S,2R,6R,7S,9R)-12,12-ditert-butyl-7-(2-methylbut-3-en-2-yl)-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
CID 11153694
(1R,3S,8R,10S,13S)-13-[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl]oxy-10-methyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one
CID 11246410
(1R,3S,7R,10S,12R,14S,15R,17S)-14-[tert-butyl(dimethyl)silyl]oxy-12,14-dimethyl-15-prop-2-enyl-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-5-one
CID 16120826
(1S,2R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
CID 101270022
(1S,2R,6R,7R,9R)-7-but-3-en-2-yl-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
CID 101270028
(1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-5-[ethenyl(dimethyl)silyl]-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
CID 101270030

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl] 3-[(2R,3S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]propanoate?
The IUPAC name of [(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl] 3-[(2R,3S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]propanoate (CID 11488840) is [(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl] 3-[(2R,3S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]propanoate.
What is the SMILES notation for [(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl] 3-[(2R,3S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]propanoate?
The canonical SMILES for [(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl] 3-[(2R,3S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]propanoate is C=C[C@H](C)[C@@H]1OCCC[C@H]1OC(=O)CC[C@H]1O[C@H]2CCCO[C@@H]2C[C@]1(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl] 3-[(2R,3S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]propanoate?
The InChIKey is GRTWWFKCHSLPOY-YTUOJORWSA-N. The full InChI is InChI=1S/C27H48O6Si/c1-9-19(2)25-21(13-11-17-30-25)32-24(28)15-14-23-27(6,33-34(7,8)26(3,4)5)18-22-20(31-23)12-10-16-29-22/h9,19-23,25H,1,10-18H2,2-8H3/t19-,20-,21+,22+,23+,25-,27-/m0/s1.
What are the key properties of [(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl] 3-[(2R,3S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]propanoate?
[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl] 3-[(2R,3S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]propanoate has a molecular weight of 496.76 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl] 3-[(2R,3S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]propanoate is sourced from PubChem (CID 11488840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).