dimethyl (1S,4S,5R,6S,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-6-prop-2-enyl-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate

C40H62O10Si2 — CID 100950263

IUPACdimethyl (1S,4S,5R,6S,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-6-prop-2-enyl-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
SMILESC=CC[C@]1(C)C(=O)[C@@H]2OC[C@]3(C(=O)OC)[C@H](O[Si](CC)(CC)CC)C[C@H](O[Si](CC)(CC)CC)[C@@]4(CO[C@](OCc5ccccc5)(C(=O)OC)[C@H]41)[C@@H]23
InChIInChI=1S/C40H62O10Si2/c1-11-23-37(8)33(41)31-32-38(27-48-40(34(37)38,36(43)45-10)47-25-28-21-19-18-20-22-28)29(49-51(12-2,13-3)14-4)24-30(50-52(15-5,16-6)17-7)39(32,26-46-31)35(42)44-9/h11,18-22,29-32,34H,1,12-17,23-27H2,2-10H3/t29-,30+,31+,32+,34-,37+,38-,39-,40-/m0/s1
InChIKeyJKKNFYCWGWRPKB-DWVKAOGPSA-N
MW759.10 g/mol
LogP7.23
Rot. Bonds17

About dimethyl (1S,4S,5R,6S,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-6-prop-2-enyl-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate

dimethyl (1S,4S,5R,6S,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-6-prop-2-enyl-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate (PubChem CID 100950263) has the molecular formula C40H62O10Si2 and a molecular weight of 759.10 g/mol. Its IUPAC name is dimethyl (1S,4S,5R,6S,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-6-prop-2-enyl-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4S,5R,6S,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-6-prop-2-enyl-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
PubChem CID100950263
Molecular FormulaC40H62O10Si2
Molecular Weight759.10 g/mol
Exact Mass758.39
IUPAC Namedimethyl (1S,4S,5R,6S,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-6-prop-2-enyl-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
SMILESC=CC[C@]1(C)C(=O)[C@@H]2OC[C@]3(C(=O)OC)[C@H](O[Si](CC)(CC)CC)C[C@H](O[Si](CC)(CC)CC)[C@@]4(CO[C@](OCc5ccccc5)(C(=O)OC)[C@H]41)[C@@H]23
InChIInChI=1S/C40H62O10Si2/c1-11-23-37(8)33(41)31-32-38(27-48-40(34(37)38,36(43)45-10)47-25-28-21-19-18-20-22-28)29(49-51(12-2,13-3)14-4)24-30(50-52(15-5,16-6)17-7)39(32,26-46-31)35(42)44-9/h11,18-22,29-32,34H,1,12-17,23-27H2,2-10H3/t29-,30+,31+,32+,34-,37+,38-,39-,40-/m0/s1
InChIKeyJKKNFYCWGWRPKB-DWVKAOGPSA-N
XLogP7.23
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.10
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl (1S,4S,5R,6S,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-6-prop-2-enyl-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate with MolForge

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Related Compounds

dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-[3-[(2S,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]prop-2-ynoxy]-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate
CID 101438507
dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-6-[1-[(2S,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 23660862
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
(3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione
CID 14636618
N-[(2S,3R,4R,5S,6R)-2-methoxy-6-(2-oxoethyl)-4-phenylmethoxy-5-triethylsilyloxyoxan-3-yl]acetamide
CID 11270899
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[3-(furan-2-yl)-3-oxopropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12-phenylmethoxycarbonyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 15459707
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-oxo-3-phenylpropanoyl)oxy-12-phenylmethoxycarbonyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11263118
(2R,4aR,6R,7R,8aS)-6-methyl-2-phenyl-7-triethylsilyloxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-carbaldehyde
CID 52916317
1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 139490475
1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551
(3S)-5,5-dimethyl-3-phenylmethoxyoxolane-3-carbonyl chloride
CID 125490844
benzyl 2-ethenyl-5-ethyl-5-methyl-1,4-dioxane-2-carboxylate
CID 134235170

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4S,5R,6S,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-6-prop-2-enyl-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
The IUPAC name of dimethyl (1S,4S,5R,6S,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-6-prop-2-enyl-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate (CID 100950263) is dimethyl (1S,4S,5R,6S,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-6-prop-2-enyl-12,14-bis(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,6S,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-6-prop-2-enyl-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
The canonical SMILES for dimethyl (1S,4S,5R,6S,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-6-prop-2-enyl-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate is C=CC[C@]1(C)C(=O)[C@@H]2OC[C@]3(C(=O)OC)[C@H](O[Si](CC)(CC)CC)C[C@H](O[Si](CC)(CC)CC)[C@@]4(CO[C@](OCc5ccccc5)(C(=O)OC)[C@H]41)[C@@H]23.
What is the InChIKey of dimethyl (1S,4S,5R,6S,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-6-prop-2-enyl-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
The InChIKey is JKKNFYCWGWRPKB-DWVKAOGPSA-N. The full InChI is InChI=1S/C40H62O10Si2/c1-11-23-37(8)33(41)31-32-38(27-48-40(34(37)38,36(43)45-10)47-25-28-21-19-18-20-22-28)29(49-51(12-2,13-3)14-4)24-30(50-52(15-5,16-6)17-7)39(32,26-46-31)35(42)44-9/h11,18-22,29-32,34H,1,12-17,23-27H2,2-10H3/t29-,30+,31+,32+,34-,37+,38-,39-,40-/m0/s1.
What are the key properties of dimethyl (1S,4S,5R,6S,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-6-prop-2-enyl-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
dimethyl (1S,4S,5R,6S,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-6-prop-2-enyl-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate has a molecular weight of 759.10 g/mol, XLogP of 7.23, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4S,5R,6S,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-6-prop-2-enyl-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate is sourced from PubChem (CID 100950263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).