[(3S,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[6-fluoro-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C37H61FO9Si — CID 123242544

IUPAC[(3S,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[6-fluoro-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(=O)C(C)(F)C=CC=C(C)C1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](OC(C)=O)C=C[C@@H]1C
InChIInChI=1S/C37H61FO9Si/c1-14-28(43-11)25(4)32-33(46-32)34(41)36(9,38)20-15-16-23(2)31-24(3)17-18-29(44-26(5)39)37(10,42)21-19-27(22-30(40)45-31)47-48(12,13)35(6,7)8/h15-18,20,24-25,27-29,31-33,42H,14,19,21-22H2,1-13H3/t24-,25+,27+,28-,29-,31?,32+,33-,36?,37+/m0/s1
InChIKeyJHKROCSWUDJKAT-DSPHRYLQSA-N
MW696.97 g/mol
LogP6.98
Rot. Bonds12

About [(3S,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[6-fluoro-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(3S,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[6-fluoro-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 123242544) has the molecular formula C37H61FO9Si and a molecular weight of 696.97 g/mol. Its IUPAC name is [(3S,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[6-fluoro-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(3S,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[6-fluoro-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID123242544
Molecular FormulaC37H61FO9Si
Molecular Weight696.97 g/mol
Exact Mass696.41
IUPAC Name[(3S,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[6-fluoro-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(=O)C(C)(F)C=CC=C(C)C1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](OC(C)=O)C=C[C@@H]1C
InChIInChI=1S/C37H61FO9Si/c1-14-28(43-11)25(4)32-33(46-32)34(41)36(9,38)20-15-16-23(2)31-24(3)17-18-29(44-26(5)39)37(10,42)21-19-27(22-30(40)45-31)47-48(12,13)35(6,7)8/h15-18,20,24-25,27-29,31-33,42H,14,19,21-22H2,1-13H3/t24-,25+,27+,28-,29-,31?,32+,33-,36?,37+/m0/s1
InChIKeyJHKROCSWUDJKAT-DSPHRYLQSA-N
XLogP6.98
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.97
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3S,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[6-fluoro-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[6-fluoro-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(3S,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[6-fluoro-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 123242544) is [(3S,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[6-fluoro-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(3S,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[6-fluoro-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(3S,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[6-fluoro-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(=O)C(C)(F)C=CC=C(C)C1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](OC(C)=O)C=C[C@@H]1C.
What is the InChIKey of [(3S,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[6-fluoro-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is JHKROCSWUDJKAT-DSPHRYLQSA-N. The full InChI is InChI=1S/C37H61FO9Si/c1-14-28(43-11)25(4)32-33(46-32)34(41)36(9,38)20-15-16-23(2)31-24(3)17-18-29(44-26(5)39)37(10,42)21-19-27(22-30(40)45-31)47-48(12,13)35(6,7)8/h15-18,20,24-25,27-29,31-33,42H,14,19,21-22H2,1-13H3/t24-,25+,27+,28-,29-,31?,32+,33-,36?,37+/m0/s1.
What are the key properties of [(3S,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[6-fluoro-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(3S,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[6-fluoro-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 696.97 g/mol, XLogP of 6.98, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[6-fluoro-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 123242544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).