dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R)-4-methoxy-10-methyl-2-phenylmethoxy-5,7-dioxatricyclo[6.2.1.02,6]undec-9-en-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate

C49H64O14Si — CID 134940638

IUPACdimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R)-4-methoxy-10-methyl-2-phenylmethoxy-5,7-dioxatricyclo[6.2.1.02,6]undec-9-en-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
SMILESCOC(=O)[C@@]1(OCc2ccccc2)OC[C@]23C1C(C)(C1=C(C)C4CC1O[C@@H]1O[C@H](OC)CC41OCc1ccccc1)C(=O)[C@@H]1OC[C@](C(=O)OC)([C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2O)[C@H]13
InChIInChI=1S/C49H64O14Si/c1-28-31-21-32(61-43-48(31,23-35(54-6)62-43)58-24-29-17-13-11-14-18-29)36(28)45(5)39(51)37-38-46(27-60-49(40(45)46,42(53)56-8)59-25-30-19-15-12-16-20-30)33(50)22-34(63-64(9,10)44(2,3)4)47(38,26-57-37)41(52)55-7/h11-20,31-35,37-38,40,43,50H,21-27H2,1-10H3/t31?,32?,33-,34+,35-,37+,38+,40?,43+,45?,46-,47-,48?,49-/m0/s1
InChIKeyZVYZYXAMPLWVOK-IIIPQEBLSA-N
MW905.12 g/mol
LogP6.03
Rot. Bonds12

About dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R)-4-methoxy-10-methyl-2-phenylmethoxy-5,7-dioxatricyclo[6.2.1.02,6]undec-9-en-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate

dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R)-4-methoxy-10-methyl-2-phenylmethoxy-5,7-dioxatricyclo[6.2.1.02,6]undec-9-en-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate (PubChem CID 134940638) has the molecular formula C49H64O14Si and a molecular weight of 905.12 g/mol. Its IUPAC name is dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R)-4-methoxy-10-methyl-2-phenylmethoxy-5,7-dioxatricyclo[6.2.1.02,6]undec-9-en-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R)-4-methoxy-10-methyl-2-phenylmethoxy-5,7-dioxatricyclo[6.2.1.02,6]undec-9-en-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
PubChem CID134940638
Molecular FormulaC49H64O14Si
Molecular Weight905.12 g/mol
Exact Mass904.41
IUPAC Namedimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R)-4-methoxy-10-methyl-2-phenylmethoxy-5,7-dioxatricyclo[6.2.1.02,6]undec-9-en-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
SMILESCOC(=O)[C@@]1(OCc2ccccc2)OC[C@]23C1C(C)(C1=C(C)C4CC1O[C@@H]1O[C@H](OC)CC41OCc1ccccc1)C(=O)[C@@H]1OC[C@](C(=O)OC)([C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2O)[C@H]13
InChIInChI=1S/C49H64O14Si/c1-28-31-21-32(61-43-48(31,23-35(54-6)62-43)58-24-29-17-13-11-14-18-29)36(28)45(5)39(51)37-38-46(27-60-49(40(45)46,42(53)56-8)59-25-30-19-15-12-16-20-30)33(50)22-34(63-64(9,10)44(2,3)4)47(38,26-57-37)41(52)55-7/h11-20,31-35,37-38,40,43,50H,21-27H2,1-10H3/t31?,32?,33-,34+,35-,37+,38+,40?,43+,45?,46-,47-,48?,49-/m0/s1
InChIKeyZVYZYXAMPLWVOK-IIIPQEBLSA-N
XLogP6.03
TPSA163.74 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.12
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R)-4-methoxy-10-methyl-2-phenylmethoxy-5,7-dioxatricyclo[6.2.1.02,6]undec-9-en-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate with MolForge

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Related Compounds

(1S,3R,6S,9R,10S,13S,14R,15S)-10,15-dimethyl-13-phenylmethoxy-4,8,11,17-tetraoxapentacyclo[7.5.2.13,14.06,15.010,14]heptadecane-2,7,12-trione
CID 72202026
methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-hydroxyethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate
CID 10391839
dimethyl (1S,4S,5S,6R,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 10887067
[(4R,9R,12R,13S,15S,18S,20S,21R,22S)-18-hydroxy-9,12-dimethyl-19-oxo-6-propan-2-yl-20-triethylsilyloxy-14,16-dioxahexacyclo[16.3.1.04,12.05,9.013,21.015,20]docosa-1,5-dien-22-yl] benzoate
CID 24786345
dimethyl (1S,4S,5S,6R,8R,11R,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 134885094
dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R,9R)-4-methoxy-11-methyl-2-phenylmethoxy-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 134940587
dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 134940634
dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12,14-dihydroxy-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 134940635
dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-[1-[(3aS,4S,6S,7aR)-2-methoxy-4-methylsulfanylcarbothioyloxy-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 134940637
dimethyl (1S,4S,5R,6S,8R,11R,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-6-propa-1,2-dienyl-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 134982057
methyl (3S,3aS,4R,6aR,10aR)-4-(1-hydroxy-4-phenylmethoxybutyl)-5-oxo-3-phenylmethoxy-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate
CID 10792467
dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12,14-dihydroxy-6-[1-[(2S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]propa-1,2-dienyl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 11181879

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R)-4-methoxy-10-methyl-2-phenylmethoxy-5,7-dioxatricyclo[6.2.1.02,6]undec-9-en-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
The IUPAC name of dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R)-4-methoxy-10-methyl-2-phenylmethoxy-5,7-dioxatricyclo[6.2.1.02,6]undec-9-en-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate (CID 134940638) is dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R)-4-methoxy-10-methyl-2-phenylmethoxy-5,7-dioxatricyclo[6.2.1.02,6]undec-9-en-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R)-4-methoxy-10-methyl-2-phenylmethoxy-5,7-dioxatricyclo[6.2.1.02,6]undec-9-en-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
The canonical SMILES for dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R)-4-methoxy-10-methyl-2-phenylmethoxy-5,7-dioxatricyclo[6.2.1.02,6]undec-9-en-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate is COC(=O)[C@@]1(OCc2ccccc2)OC[C@]23C1C(C)(C1=C(C)C4CC1O[C@@H]1O[C@H](OC)CC41OCc1ccccc1)C(=O)[C@@H]1OC[C@](C(=O)OC)([C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2O)[C@H]13.
What is the InChIKey of dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R)-4-methoxy-10-methyl-2-phenylmethoxy-5,7-dioxatricyclo[6.2.1.02,6]undec-9-en-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
The InChIKey is ZVYZYXAMPLWVOK-IIIPQEBLSA-N. The full InChI is InChI=1S/C49H64O14Si/c1-28-31-21-32(61-43-48(31,23-35(54-6)62-43)58-24-29-17-13-11-14-18-29)36(28)45(5)39(51)37-38-46(27-60-49(40(45)46,42(53)56-8)59-25-30-19-15-12-16-20-30)33(50)22-34(63-64(9,10)44(2,3)4)47(38,26-57-37)41(52)55-7/h11-20,31-35,37-38,40,43,50H,21-27H2,1-10H3/t31?,32?,33-,34+,35-,37+,38+,40?,43+,45?,46-,47-,48?,49-/m0/s1.
What are the key properties of dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R)-4-methoxy-10-methyl-2-phenylmethoxy-5,7-dioxatricyclo[6.2.1.02,6]undec-9-en-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R)-4-methoxy-10-methyl-2-phenylmethoxy-5,7-dioxatricyclo[6.2.1.02,6]undec-9-en-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate has a molecular weight of 905.12 g/mol, XLogP of 6.03, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R)-4-methoxy-10-methyl-2-phenylmethoxy-5,7-dioxatricyclo[6.2.1.02,6]undec-9-en-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate is sourced from PubChem (CID 134940638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).