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

C46H86O12Si3 — CID 134942839

IUPACdimethyl 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
SMILESCOCO[C@@H]([C@H](C)/C=C(\C)[C@]12O[C@@H]3[C@H](C=CC1C(C(=O)OC)C(=O)OC)[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC)[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](COC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C46H86O12Si3/c1-29(37(54-28-51-14)34(27-50-13)56-59(17,18)43(3,4)5)25-30(2)46-33(35(41(47)52-15)42(48)53-16)24-23-31-36(46)38(57-60(19,20)44(6,7)8)32(26-49-12)40(39(31)55-46)58-61(21,22)45(9,10)11/h23-25,29,31-40H,26-28H2,1-22H3/b30-25+/t29-,31-,32-,33?,34+,36+,37+,38-,39-,40-,46+/m1/s1
InChIKeyZELLOMPOWYOYQC-IYLFTBOISA-N
MW915.44 g/mol
LogP9.17
Rot. Bonds20

About 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

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 (PubChem CID 134942839) has the molecular formula C46H86O12Si3 and a molecular weight of 915.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID134942839
Molecular FormulaC46H86O12Si3
Molecular Weight915.44 g/mol
Exact Mass914.54
IUPAC Namedimethyl 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
SMILESCOCO[C@@H]([C@H](C)/C=C(\C)[C@]12O[C@@H]3[C@H](C=CC1C(C(=O)OC)C(=O)OC)[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC)[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](COC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C46H86O12Si3/c1-29(37(54-28-51-14)34(27-50-13)56-59(17,18)43(3,4)5)25-30(2)46-33(35(41(47)52-15)42(48)53-16)24-23-31-36(46)38(57-60(19,20)44(6,7)8)32(26-49-12)40(39(31)55-46)58-61(21,22)45(9,10)11/h23-25,29,31-40H,26-28H2,1-22H3/b30-25+/t29-,31-,32-,33?,34+,36+,37+,38-,39-,40-,46+/m1/s1
InChIKeyZELLOMPOWYOYQC-IYLFTBOISA-N
XLogP9.17
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.44
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCO[C@@H]([C@H](C)/C=C(\C)[C@]12O[C@@H]3[C@H](C=CC1C(C(=O)OC)C(=O)OC)[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC)[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](COC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is ZELLOMPOWYOYQC-IYLFTBOISA-N. The full InChI is InChI=1S/C46H86O12Si3/c1-29(37(54-28-51-14)34(27-50-13)56-59(17,18)43(3,4)5)25-30(2)46-33(35(41(47)52-15)42(48)53-16)24-23-31-36(46)38(57-60(19,20)44(6,7)8)32(26-49-12)40(39(31)55-46)58-61(21,22)45(9,10)11/h23-25,29,31-40H,26-28H2,1-22H3/b30-25+/t29-,31-,32-,33?,34+,36+,37+,38-,39-,40-,46+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 915.44 g/mol, XLogP of 9.17, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134942839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).