(2R)-2-[(1R,3S,4R,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-methoxy-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-5-en-4-yl]-3-methoxypropanoic acid

C43H82O10Si3 — CID 134942838

IUPAC(2R)-2-[(1R,3S,4R,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-methoxy-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-5-en-4-yl]-3-methoxypropanoic acid
SMILESCOC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@]3(/C(C)=C/[C@@H](C)[C@H](O)[C@H](COC)O[Si](C)(C)C(C)(C)C)[C@@H]([C@H]2C=C[C@@H]3[C@H](COC)C(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C43H82O10Si3/c1-27(35(44)33(26-49-14)51-54(15,16)40(3,4)5)23-28(2)43-32(30(24-47-12)39(45)46)22-21-29-34(43)36(52-55(17,18)41(6,7)8)31(25-48-13)38(37(29)50-43)53-56(19,20)42(9,10)11/h21-23,27,29-38,44H,24-26H2,1-20H3,(H,45,46)/b28-23+/t27-,29-,30+,31-,32-,33+,34+,35+,36-,37-,38-,43+/m1/s1
InChIKeySFCZPYNWSKPGNF-FHNYZBMCSA-N
MW843.38 g/mol
LogP8.93
Rot. Bonds18

About (2R)-2-[(1R,3S,4R,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-methoxy-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-5-en-4-yl]-3-methoxypropanoic acid

(2R)-2-[(1R,3S,4R,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-methoxy-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-5-en-4-yl]-3-methoxypropanoic acid (PubChem CID 134942838) has the molecular formula C43H82O10Si3 and a molecular weight of 843.38 g/mol. Its IUPAC name is (2R)-2-[(1R,3S,4R,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-methoxy-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-5-en-4-yl]-3-methoxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1R,3S,4R,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-methoxy-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-5-en-4-yl]-3-methoxypropanoic acid
PubChem CID134942838
Molecular FormulaC43H82O10Si3
Molecular Weight843.38 g/mol
Exact Mass842.52
IUPAC Name(2R)-2-[(1R,3S,4R,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-methoxy-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-5-en-4-yl]-3-methoxypropanoic acid
SMILESCOC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@]3(/C(C)=C/[C@@H](C)[C@H](O)[C@H](COC)O[Si](C)(C)C(C)(C)C)[C@@H]([C@H]2C=C[C@@H]3[C@H](COC)C(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C43H82O10Si3/c1-27(35(44)33(26-49-14)51-54(15,16)40(3,4)5)23-28(2)43-32(30(24-47-12)39(45)46)22-21-29-34(43)36(52-55(17,18)41(6,7)8)31(25-48-13)38(37(29)50-43)53-56(19,20)42(9,10)11/h21-23,27,29-38,44H,24-26H2,1-20H3,(H,45,46)/b28-23+/t27-,29-,30+,31-,32-,33+,34+,35+,36-,37-,38-,43+/m1/s1
InChIKeySFCZPYNWSKPGNF-FHNYZBMCSA-N
XLogP8.93
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.38
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1R,3S,4R,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-methoxy-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-5-en-4-yl]-3-methoxypropanoic acid with MolForge

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Related Compounds

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Branimycin B
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(1S,3R,4R,5S,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-5-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-10-en-4-ol
CID 46188286
(1R,3S,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-4-en-6-one
CID 46188470
(1R,3R,4R,5R,6R,7S,8R,11R,12R,15S,16R,17E)-4,6-dihydroxy-15-[(1S)-1-hydroxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
CID 102401137
dimethyl 2-[(1R,3S,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-5-en-4-yl]propanedioate
CID 134942839
(1S,3R,4R,5R,6R,7S,8R,11R,12R,15S,16R,17E)-4,6-dihydroxy-15-[(1S)-1-hydroxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
CID 134942840
(3S,4R,8R,11R)-4,6-dihydroxy-15-(1-hydroxy-2-methoxyethyl)-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
CID 137303250
methyl (1S,4S,5S,6S,9R,10R,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-10-(hydroxymethyl)-2,10-dimethyl-7-oxo-4-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-6-carboxylate
CID 11103622
[(1R)-1-[(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R)-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-16-yl]ethyl] acetate
CID 172013975

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,3S,4R,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-methoxy-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-5-en-4-yl]-3-methoxypropanoic acid?
The IUPAC name of (2R)-2-[(1R,3S,4R,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-methoxy-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-5-en-4-yl]-3-methoxypropanoic acid (CID 134942838) is (2R)-2-[(1R,3S,4R,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-methoxy-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-5-en-4-yl]-3-methoxypropanoic acid.
What is the SMILES notation for (2R)-2-[(1R,3S,4R,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-methoxy-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-5-en-4-yl]-3-methoxypropanoic acid?
The canonical SMILES for (2R)-2-[(1R,3S,4R,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-methoxy-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-5-en-4-yl]-3-methoxypropanoic acid is COC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@]3(/C(C)=C/[C@@H](C)[C@H](O)[C@H](COC)O[Si](C)(C)C(C)(C)C)[C@@H]([C@H]2C=C[C@@H]3[C@H](COC)C(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R)-2-[(1R,3S,4R,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-methoxy-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-5-en-4-yl]-3-methoxypropanoic acid?
The InChIKey is SFCZPYNWSKPGNF-FHNYZBMCSA-N. The full InChI is InChI=1S/C43H82O10Si3/c1-27(35(44)33(26-49-14)51-54(15,16)40(3,4)5)23-28(2)43-32(30(24-47-12)39(45)46)22-21-29-34(43)36(52-55(17,18)41(6,7)8)31(25-48-13)38(37(29)50-43)53-56(19,20)42(9,10)11/h21-23,27,29-38,44H,24-26H2,1-20H3,(H,45,46)/b28-23+/t27-,29-,30+,31-,32-,33+,34+,35+,36-,37-,38-,43+/m1/s1.
What are the key properties of (2R)-2-[(1R,3S,4R,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-methoxy-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-5-en-4-yl]-3-methoxypropanoic acid?
(2R)-2-[(1R,3S,4R,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-methoxy-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-5-en-4-yl]-3-methoxypropanoic acid has a molecular weight of 843.38 g/mol, XLogP of 8.93, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,3S,4R,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-methoxy-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-5-en-4-yl]-3-methoxypropanoic acid is sourced from PubChem (CID 134942838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).