(2R)-2-[(3S,4R,6R,7Z,9E,11E)-6-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-3-triethylsilyloxytrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one

C47H72O6Si3 — CID 177385935

IUPAC(2R)-2-[(3S,4R,6R,7Z,9E,11E)-6-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-3-triethylsilyloxytrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
SMILESCC[Si](CC)(CC)O[C@@](C)(C=C[C@H]1CC=CC(=O)O1)[C@H](O)C[C@H](/C=C\C=C\C=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H72O6Si3/c1-13-55(14-2,15-3)53-47(10,36-35-39-29-27-34-44(49)51-39)43(48)38-40(52-54(11,12)45(4,5)6)28-21-17-16-18-26-37-50-56(46(7,8)9,41-30-22-19-23-31-41)42-32-24-20-25-33-42/h16-28,30-36,39-40,43,48H,13-15,29,37-38H2,1-12H3/b17-16+,26-18+,28-21-,36-35?/t39-,40+,43-,47+/m1/s1
InChIKeyUVMMUGWBMIIJGG-TUVYSYQVSA-N
MW817.35 g/mol
LogP10.58
Rot. Bonds20

About (2R)-2-[(3S,4R,6R,7Z,9E,11E)-6-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-3-triethylsilyloxytrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one

(2R)-2-[(3S,4R,6R,7Z,9E,11E)-6-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-3-triethylsilyloxytrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one (PubChem CID 177385935) has the molecular formula C47H72O6Si3 and a molecular weight of 817.35 g/mol. Its IUPAC name is (2R)-2-[(3S,4R,6R,7Z,9E,11E)-6-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-3-triethylsilyloxytrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(3S,4R,6R,7Z,9E,11E)-6-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-3-triethylsilyloxytrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
PubChem CID177385935
Molecular FormulaC47H72O6Si3
Molecular Weight817.35 g/mol
Exact Mass816.46
IUPAC Name(2R)-2-[(3S,4R,6R,7Z,9E,11E)-6-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-3-triethylsilyloxytrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
SMILESCC[Si](CC)(CC)O[C@@](C)(C=C[C@H]1CC=CC(=O)O1)[C@H](O)C[C@H](/C=C\C=C\C=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H72O6Si3/c1-13-55(14-2,15-3)53-47(10,36-35-39-29-27-34-44(49)51-39)43(48)38-40(52-54(11,12)45(4,5)6)28-21-17-16-18-26-37-50-56(46(7,8)9,41-30-22-19-23-31-41)42-32-24-20-25-33-42/h16-28,30-36,39-40,43,48H,13-15,29,37-38H2,1-12H3/b17-16+,26-18+,28-21-,36-35?/t39-,40+,43-,47+/m1/s1
InChIKeyUVMMUGWBMIIJGG-TUVYSYQVSA-N
XLogP10.58
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.35
LogP ≤ 510.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3S,4R,6R,7Z,9E,11E)-6-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-3-triethylsilyloxytrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one with MolForge

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Related Compounds

(5R,6Z,8Z,10E)-5-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-triethylsilyloxydodeca-6,8,10-trien-3-ol
CID 134831510
(2R)-2-[(1E,3R,4R,6S,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 101217869
(2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-8-iodo-3-methyl-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one
CID 11285603
(2R)-2-[(1E,4S,6R,8R,9E)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-10-phenyldeca-1,9-dienyl]-2,3-dihydropyran-6-one
CID 134844585
(2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-3-methyl-8-trimethylsilyloct-1-en-7-ynyl]-2,3-dihydropyran-6-one
CID 44556779
(E,2R)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-ol
CID 25223642
(E)-4-[tert-butyl(diphenyl)silyl]oxybut-2-enal
CID 10860332
[(1E,3S,4R,6R,7E,9E,11E)-3,6,13-trihydroxy-3-methyl-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
CID 51528193
(2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 11361397
sodium [(1E,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate
CID 171369619
7-[tert-butyl(dimethyl)silyl]oxy-9-[tert-butyl(diphenyl)silyl]oxy-4-triethylsilyloxynonanal
CID 11388220
(E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxyhept-4-en-3-ol
CID 102257239

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4R,6R,7Z,9E,11E)-6-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-3-triethylsilyloxytrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(3S,4R,6R,7Z,9E,11E)-6-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-3-triethylsilyloxytrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one (CID 177385935) is (2R)-2-[(3S,4R,6R,7Z,9E,11E)-6-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-3-triethylsilyloxytrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(3S,4R,6R,7Z,9E,11E)-6-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-3-triethylsilyloxytrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(3S,4R,6R,7Z,9E,11E)-6-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-3-triethylsilyloxytrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one is CC[Si](CC)(CC)O[C@@](C)(C=C[C@H]1CC=CC(=O)O1)[C@H](O)C[C@H](/C=C\C=C\C=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R)-2-[(3S,4R,6R,7Z,9E,11E)-6-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-3-triethylsilyloxytrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one?
The InChIKey is UVMMUGWBMIIJGG-TUVYSYQVSA-N. The full InChI is InChI=1S/C47H72O6Si3/c1-13-55(14-2,15-3)53-47(10,36-35-39-29-27-34-44(49)51-39)43(48)38-40(52-54(11,12)45(4,5)6)28-21-17-16-18-26-37-50-56(46(7,8)9,41-30-22-19-23-31-41)42-32-24-20-25-33-42/h16-28,30-36,39-40,43,48H,13-15,29,37-38H2,1-12H3/b17-16+,26-18+,28-21-,36-35?/t39-,40+,43-,47+/m1/s1.
What are the key properties of (2R)-2-[(3S,4R,6R,7Z,9E,11E)-6-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-3-triethylsilyloxytrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one?
(2R)-2-[(3S,4R,6R,7Z,9E,11E)-6-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-3-triethylsilyloxytrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one has a molecular weight of 817.35 g/mol, XLogP of 10.58, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4R,6R,7Z,9E,11E)-6-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-3-triethylsilyloxytrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 177385935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).