dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12-hydroxy-6-[(1S,3S,5S)-3-methoxy-6-methyl-2-oxabicyclo[3.2.1]oct-6-en-7-yl]-6-methyl-7-oxo-4-phenylmethoxy-14-triethylsilyloxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate

C40H56O12Si — CID 11377703

IUPACdimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12-hydroxy-6-[(1S,3S,5S)-3-methoxy-6-methyl-2-oxabicyclo[3.2.1]oct-6-en-7-yl]-6-methyl-7-oxo-4-phenylmethoxy-14-triethylsilyloxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@H](O)[C@@]2(C(=O)OC)CO[C@H]3C(=O)[C@@](C)(C4=C(C)[C@@H]5C[C@@H](OC)O[C@H]4C5)[C@@H]4[C@@](OCc5ccccc5)(C(=O)OC)OC[C@@]14[C@@H]32
InChIInChI=1S/C40H56O12Si/c1-9-53(10-2,11-3)52-28-19-27(41)38(35(43)46-7)21-48-31-32(38)39(28)22-50-40(36(44)47-8,49-20-24-15-13-12-14-16-24)34(39)37(5,33(31)42)30-23(4)25-17-26(30)51-29(18-25)45-6/h12-16,25-29,31-32,34,41H,9-11,17-22H2,1-8H3/t25-,26-,27+,28-,29-,31+,32-,34-,37+,38-,39-,40-/m0/s1
InChIKeyXYWWUIFLKYCHFV-VJMQEXORSA-N
MW756.96 g/mol
LogP4.72
Rot. Bonds12

About dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12-hydroxy-6-[(1S,3S,5S)-3-methoxy-6-methyl-2-oxabicyclo[3.2.1]oct-6-en-7-yl]-6-methyl-7-oxo-4-phenylmethoxy-14-triethylsilyloxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate

dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12-hydroxy-6-[(1S,3S,5S)-3-methoxy-6-methyl-2-oxabicyclo[3.2.1]oct-6-en-7-yl]-6-methyl-7-oxo-4-phenylmethoxy-14-triethylsilyloxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate (PubChem CID 11377703) has the molecular formula C40H56O12Si and a molecular weight of 756.96 g/mol. Its IUPAC name is dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12-hydroxy-6-[(1S,3S,5S)-3-methoxy-6-methyl-2-oxabicyclo[3.2.1]oct-6-en-7-yl]-6-methyl-7-oxo-4-phenylmethoxy-14-triethylsilyloxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12-hydroxy-6-[(1S,3S,5S)-3-methoxy-6-methyl-2-oxabicyclo[3.2.1]oct-6-en-7-yl]-6-methyl-7-oxo-4-phenylmethoxy-14-triethylsilyloxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
PubChem CID11377703
Molecular FormulaC40H56O12Si
Molecular Weight756.96 g/mol
Exact Mass756.35
IUPAC Namedimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12-hydroxy-6-[(1S,3S,5S)-3-methoxy-6-methyl-2-oxabicyclo[3.2.1]oct-6-en-7-yl]-6-methyl-7-oxo-4-phenylmethoxy-14-triethylsilyloxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@H](O)[C@@]2(C(=O)OC)CO[C@H]3C(=O)[C@@](C)(C4=C(C)[C@@H]5C[C@@H](OC)O[C@H]4C5)[C@@H]4[C@@](OCc5ccccc5)(C(=O)OC)OC[C@@]14[C@@H]32
InChIInChI=1S/C40H56O12Si/c1-9-53(10-2,11-3)52-28-19-27(41)38(35(43)46-7)21-48-31-32(38)39(28)22-50-40(36(44)47-8,49-20-24-15-13-12-14-16-24)34(39)37(5,33(31)42)30-23(4)25-17-26(30)51-29(18-25)45-6/h12-16,25-29,31-32,34,41H,9-11,17-22H2,1-8H3/t25-,26-,27+,28-,29-,31+,32-,34-,37+,38-,39-,40-/m0/s1
InChIKeyXYWWUIFLKYCHFV-VJMQEXORSA-N
XLogP4.72
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.96
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12-hydroxy-6-[(1S,3S,5S)-3-methoxy-6-methyl-2-oxabicyclo[3.2.1]oct-6-en-7-yl]-6-methyl-7-oxo-4-phenylmethoxy-14-triethylsilyloxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12-hydroxy-6-[(1S,3S,5S)-3-methoxy-6-methyl-2-oxabicyclo[3.2.1]oct-6-en-7-yl]-6-methyl-7-oxo-4-phenylmethoxy-14-triethylsilyloxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
The IUPAC name of dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12-hydroxy-6-[(1S,3S,5S)-3-methoxy-6-methyl-2-oxabicyclo[3.2.1]oct-6-en-7-yl]-6-methyl-7-oxo-4-phenylmethoxy-14-triethylsilyloxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate (CID 11377703) is dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12-hydroxy-6-[(1S,3S,5S)-3-methoxy-6-methyl-2-oxabicyclo[3.2.1]oct-6-en-7-yl]-6-methyl-7-oxo-4-phenylmethoxy-14-triethylsilyloxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12-hydroxy-6-[(1S,3S,5S)-3-methoxy-6-methyl-2-oxabicyclo[3.2.1]oct-6-en-7-yl]-6-methyl-7-oxo-4-phenylmethoxy-14-triethylsilyloxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
The canonical SMILES for dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12-hydroxy-6-[(1S,3S,5S)-3-methoxy-6-methyl-2-oxabicyclo[3.2.1]oct-6-en-7-yl]-6-methyl-7-oxo-4-phenylmethoxy-14-triethylsilyloxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate is CC[Si](CC)(CC)O[C@H]1C[C@@H](O)[C@@]2(C(=O)OC)CO[C@H]3C(=O)[C@@](C)(C4=C(C)[C@@H]5C[C@@H](OC)O[C@H]4C5)[C@@H]4[C@@](OCc5ccccc5)(C(=O)OC)OC[C@@]14[C@@H]32.
What is the InChIKey of dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12-hydroxy-6-[(1S,3S,5S)-3-methoxy-6-methyl-2-oxabicyclo[3.2.1]oct-6-en-7-yl]-6-methyl-7-oxo-4-phenylmethoxy-14-triethylsilyloxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
The InChIKey is XYWWUIFLKYCHFV-VJMQEXORSA-N. The full InChI is InChI=1S/C40H56O12Si/c1-9-53(10-2,11-3)52-28-19-27(41)38(35(43)46-7)21-48-31-32(38)39(28)22-50-40(36(44)47-8,49-20-24-15-13-12-14-16-24)34(39)37(5,33(31)42)30-23(4)25-17-26(30)51-29(18-25)45-6/h12-16,25-29,31-32,34,41H,9-11,17-22H2,1-8H3/t25-,26-,27+,28-,29-,31+,32-,34-,37+,38-,39-,40-/m0/s1.
What are the key properties of dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12-hydroxy-6-[(1S,3S,5S)-3-methoxy-6-methyl-2-oxabicyclo[3.2.1]oct-6-en-7-yl]-6-methyl-7-oxo-4-phenylmethoxy-14-triethylsilyloxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12-hydroxy-6-[(1S,3S,5S)-3-methoxy-6-methyl-2-oxabicyclo[3.2.1]oct-6-en-7-yl]-6-methyl-7-oxo-4-phenylmethoxy-14-triethylsilyloxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate has a molecular weight of 756.96 g/mol, XLogP of 4.72, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12-hydroxy-6-[(1S,3S,5S)-3-methoxy-6-methyl-2-oxabicyclo[3.2.1]oct-6-en-7-yl]-6-methyl-7-oxo-4-phenylmethoxy-14-triethylsilyloxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate is sourced from PubChem (CID 11377703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).