methyl 2-[(3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E)-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]acetate

C32H63IO7Si3 — CID 58991030

IUPACmethyl 2-[(3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E)-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]acetate
SMILESCOC(=O)CC1CC[C@@H]2OC(C(/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C32H63IO7Si3/c1-30(2,3)41(11,12)38-24(19-20-33)27-29(40-43(15,16)32(7,8)9)28(39-42(13,14)31(4,5)6)26-23(37-27)18-17-22(36-26)21-25(34)35-10/h19-20,22-24,26-29H,17-18,21H2,1-16H3/b20-19+/t22?,23-,24?,26-,27?,28-,29+/m0/s1
InChIKeyMIEJSEPCTMXSCI-QTDAXVFISA-N
MW771.01 g/mol
LogP8.98
Rot. Bonds10

About methyl 2-[(3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E)-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]acetate

methyl 2-[(3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E)-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]acetate (PubChem CID 58991030) has the molecular formula C32H63IO7Si3 and a molecular weight of 771.01 g/mol. Its IUPAC name is methyl 2-[(3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E)-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]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E)-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]acetate
PubChem CID58991030
Molecular FormulaC32H63IO7Si3
Molecular Weight771.01 g/mol
Exact Mass770.29
IUPAC Namemethyl 2-[(3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E)-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]acetate
SMILESCOC(=O)CC1CC[C@@H]2OC(C(/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C32H63IO7Si3/c1-30(2,3)41(11,12)38-24(19-20-33)27-29(40-43(15,16)32(7,8)9)28(39-42(13,14)31(4,5)6)26-23(37-27)18-17-22(36-26)21-25(34)35-10/h19-20,22-24,26-29H,17-18,21H2,1-16H3/b20-19+/t22?,23-,24?,26-,27?,28-,29+/m0/s1
InChIKeyMIEJSEPCTMXSCI-QTDAXVFISA-N
XLogP8.98
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.01
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E)-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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E)-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]acetate?
The IUPAC name of methyl 2-[(3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E)-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]acetate (CID 58991030) is methyl 2-[(3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E)-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]acetate.
What is the SMILES notation for methyl 2-[(3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E)-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]acetate?
The canonical SMILES for methyl 2-[(3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E)-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]acetate is COC(=O)CC1CC[C@@H]2OC(C(/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1.
What is the InChIKey of methyl 2-[(3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E)-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]acetate?
The InChIKey is MIEJSEPCTMXSCI-QTDAXVFISA-N. The full InChI is InChI=1S/C32H63IO7Si3/c1-30(2,3)41(11,12)38-24(19-20-33)27-29(40-43(15,16)32(7,8)9)28(39-42(13,14)31(4,5)6)26-23(37-27)18-17-22(36-26)21-25(34)35-10/h19-20,22-24,26-29H,17-18,21H2,1-16H3/b20-19+/t22?,23-,24?,26-,27?,28-,29+/m0/s1.
What are the key properties of methyl 2-[(3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E)-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]acetate?
methyl 2-[(3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E)-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]acetate has a molecular weight of 771.01 g/mol, XLogP of 8.98, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4S,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E)-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]acetate is sourced from PubChem (CID 58991030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).