methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate

C33H56ClIO8Si2 — CID 122389542

IUPACmethyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
SMILESC=C(I)CC(Cl)CCC(=O)C#CC(O)[C@@H]1O[C@H]2CC[C@H](CC(=O)OC)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H56ClIO8Si2/c1-21(35)19-22(34)13-14-23(36)15-17-25(37)28-30(42-44(9,10)32(2,3)4)31(43-45(11,12)33(5,6)7)29-26(41-28)18-16-24(40-29)20-27(38)39-8/h22,24-26,28-31,37H,1,13-14,16,18-20H2,2-12H3/t22?,24-,25?,26+,28+,29+,30-,31+/m1/s1
InChIKeyBMBBFLXFLWUELC-ARKFNGBHSA-N
MW799.33 g/mol
LogP7.31
Rot. Bonds12

About methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate

methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate (PubChem CID 122389542) has the molecular formula C33H56ClIO8Si2 and a molecular weight of 799.33 g/mol. Its IUPAC name is methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
PubChem CID122389542
Molecular FormulaC33H56ClIO8Si2
Molecular Weight799.33 g/mol
Exact Mass798.22
IUPAC Namemethyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
SMILESC=C(I)CC(Cl)CCC(=O)C#CC(O)[C@@H]1O[C@H]2CC[C@H](CC(=O)OC)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H56ClIO8Si2/c1-21(35)19-22(34)13-14-23(36)15-17-25(37)28-30(42-44(9,10)32(2,3)4)31(43-45(11,12)33(5,6)7)29-26(41-28)18-16-24(40-29)20-27(38)39-8/h22,24-26,28-31,37H,1,13-14,16,18-20H2,2-12H3/t22?,24-,25?,26+,28+,29+,30-,31+/m1/s1
InChIKeyBMBBFLXFLWUELC-ARKFNGBHSA-N
XLogP7.31
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.33
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl)-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-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate (CID 122389542) is methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate is C=C(I)CC(Cl)CCC(=O)C#CC(O)[C@@H]1O[C@H]2CC[C@H](CC(=O)OC)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The InChIKey is BMBBFLXFLWUELC-ARKFNGBHSA-N. The full InChI is InChI=1S/C33H56ClIO8Si2/c1-21(35)19-22(34)13-14-23(36)15-17-25(37)28-30(42-44(9,10)32(2,3)4)31(43-45(11,12)33(5,6)7)29-26(41-28)18-16-24(40-29)20-27(38)39-8/h22,24-26,28-31,37H,1,13-14,16,18-20H2,2-12H3/t22?,24-,25?,26+,28+,29+,30-,31+/m1/s1.
What are the key properties of methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate has a molecular weight of 799.33 g/mol, XLogP of 7.31, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate is sourced from PubChem (CID 122389542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).