2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol

C31H63IO6Si3 — CID 140830867

IUPAC2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H]2O[C@@H](CCO)CC[C@@H]2OC([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H63IO6Si3/c1-29(2,3)39(10,11)36-24(18-20-32)26-28(38-41(14,15)31(7,8)9)27(37-40(12,13)30(4,5)6)25-23(35-26)17-16-22(34-25)19-21-33/h18,20,22-28,33H,16-17,19,21H2,1-15H3/b20-18+/t22-,23+,24+,25+,26?,27+,28-/m1/s1
InChIKeyIUMCTVGNVAAQJN-CELLQLLSSA-N
MW743.00 g/mol
LogP8.80
Rot. Bonds10

About 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol

2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol (PubChem CID 140830867) has the molecular formula C31H63IO6Si3 and a molecular weight of 743.00 g/mol. Its IUPAC name is 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol.

Molecular Properties

Compound Name2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol
PubChem CID140830867
Molecular FormulaC31H63IO6Si3
Molecular Weight743.00 g/mol
Exact Mass742.30
IUPAC Name2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H]2O[C@@H](CCO)CC[C@@H]2OC([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H63IO6Si3/c1-29(2,3)39(10,11)36-24(18-20-32)26-28(38-41(14,15)31(7,8)9)27(37-40(12,13)30(4,5)6)25-23(35-26)17-16-22(34-25)19-21-33/h18,20,22-28,33H,16-17,19,21H2,1-15H3/b20-18+/t22-,23+,24+,25+,26?,27+,28-/m1/s1
InChIKeyIUMCTVGNVAAQJN-CELLQLLSSA-N
XLogP8.80
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.00
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol?
The IUPAC name of 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol (CID 140830867) is 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol.
What is the SMILES notation for 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol?
The canonical SMILES for 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol is CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2O[C@@H](CCO)CC[C@@H]2OC([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol?
The InChIKey is IUMCTVGNVAAQJN-CELLQLLSSA-N. The full InChI is InChI=1S/C31H63IO6Si3/c1-29(2,3)39(10,11)36-24(18-20-32)26-28(38-41(14,15)31(7,8)9)27(37-40(12,13)30(4,5)6)25-23(35-26)17-16-22(34-25)19-21-33/h18,20,22-28,33H,16-17,19,21H2,1-15H3/b20-18+/t22-,23+,24+,25+,26?,27+,28-/m1/s1.
What are the key properties of 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol?
2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol has a molecular weight of 743.00 g/mol, XLogP of 8.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethanol is sourced from PubChem (CID 140830867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).