dimethyl 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-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-6-oxo-2-oxatricyclo[5.4.0.03,8]undecan-4-yl]propanedioate

C46H86O13Si3 — CID 46188471

IUPACdimethyl 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-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-6-oxo-2-oxatricyclo[5.4.0.03,8]undecan-4-yl]propanedioate
SMILESCOCO[C@@H]([C@H](C)/C=C(\C)[C@@]12O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@H](COC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@H]3C(=O)C[C@@H]2C(C(=O)OC)C(=O)OC)[C@H](COC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C46H86O13Si3/c1-28(37(55-27-52-14)33(26-51-13)57-60(17,18)43(3,4)5)23-29(2)46-31(34(41(48)53-15)42(49)54-16)24-32(47)35-36(46)38(58-61(19,20)44(6,7)8)30(25-50-12)39(40(35)56-46)59-62(21,22)45(9,10)11/h23,28,30-31,33-40H,24-27H2,1-22H3/b29-23+/t28-,30-,31-,33+,35-,36+,37+,38-,39-,40-,46+/m1/s1
InChIKeyDCMCUDCSROQAPI-XXVYZKNXSA-N
MW931.44 g/mol
LogP8.57
Rot. Bonds20

About dimethyl 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-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-6-oxo-2-oxatricyclo[5.4.0.03,8]undecan-4-yl]propanedioate

dimethyl 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-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-6-oxo-2-oxatricyclo[5.4.0.03,8]undecan-4-yl]propanedioate (PubChem CID 46188471) has the molecular formula C46H86O13Si3 and a molecular weight of 931.44 g/mol. Its IUPAC name is dimethyl 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-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-6-oxo-2-oxatricyclo[5.4.0.03,8]undecan-4-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 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-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-6-oxo-2-oxatricyclo[5.4.0.03,8]undecan-4-yl]propanedioate
PubChem CID46188471
Molecular FormulaC46H86O13Si3
Molecular Weight931.44 g/mol
Exact Mass930.54
IUPAC Namedimethyl 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-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-6-oxo-2-oxatricyclo[5.4.0.03,8]undecan-4-yl]propanedioate
SMILESCOCO[C@@H]([C@H](C)/C=C(\C)[C@@]12O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@H](COC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@H]3C(=O)C[C@@H]2C(C(=O)OC)C(=O)OC)[C@H](COC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C46H86O13Si3/c1-28(37(55-27-52-14)33(26-51-13)57-60(17,18)43(3,4)5)23-29(2)46-31(34(41(48)53-15)42(49)54-16)24-32(47)35-36(46)38(58-61(19,20)44(6,7)8)30(25-50-12)39(40(35)56-46)59-62(21,22)45(9,10)11/h23,28,30-31,33-40H,24-27H2,1-22H3/b29-23+/t28-,30-,31-,33+,35-,36+,37+,38-,39-,40-,46+/m1/s1
InChIKeyDCMCUDCSROQAPI-XXVYZKNXSA-N
XLogP8.57
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.44
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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,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-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-6-oxo-2-oxatricyclo[5.4.0.03,8]undecan-4-yl]propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 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-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-6-oxo-2-oxatricyclo[5.4.0.03,8]undecan-4-yl]propanedioate?
The IUPAC name of dimethyl 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-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-6-oxo-2-oxatricyclo[5.4.0.03,8]undecan-4-yl]propanedioate (CID 46188471) is dimethyl 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-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-6-oxo-2-oxatricyclo[5.4.0.03,8]undecan-4-yl]propanedioate.
What is the SMILES notation for dimethyl 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-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-6-oxo-2-oxatricyclo[5.4.0.03,8]undecan-4-yl]propanedioate?
The canonical SMILES for dimethyl 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-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-6-oxo-2-oxatricyclo[5.4.0.03,8]undecan-4-yl]propanedioate is COCO[C@@H]([C@H](C)/C=C(\C)[C@@]12O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@H](COC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@H]3C(=O)C[C@@H]2C(C(=O)OC)C(=O)OC)[C@H](COC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of dimethyl 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-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-6-oxo-2-oxatricyclo[5.4.0.03,8]undecan-4-yl]propanedioate?
The InChIKey is DCMCUDCSROQAPI-XXVYZKNXSA-N. The full InChI is InChI=1S/C46H86O13Si3/c1-28(37(55-27-52-14)33(26-51-13)57-60(17,18)43(3,4)5)23-29(2)46-31(34(41(48)53-15)42(49)54-16)24-32(47)35-36(46)38(58-61(19,20)44(6,7)8)30(25-50-12)39(40(35)56-46)59-62(21,22)45(9,10)11/h23,28,30-31,33-40H,24-27H2,1-22H3/b29-23+/t28-,30-,31-,33+,35-,36+,37+,38-,39-,40-,46+/m1/s1.
What are the key properties of dimethyl 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-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-6-oxo-2-oxatricyclo[5.4.0.03,8]undecan-4-yl]propanedioate?
dimethyl 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-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-6-oxo-2-oxatricyclo[5.4.0.03,8]undecan-4-yl]propanedioate has a molecular weight of 931.44 g/mol, XLogP of 8.57, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 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-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-6-oxo-2-oxatricyclo[5.4.0.03,8]undecan-4-yl]propanedioate is sourced from PubChem (CID 46188471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).