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

C37H58O10Si2 — CID 10887067

IUPACdimethyl (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
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@H](O[Si](CC)(CC)CC)[C@@]2(C(=O)OC)CO[C@H]3C(=O)[C@H](C)[C@@H]4[C@@](OCc5ccccc5)(C(=O)OC)OC[C@@]14[C@@H]32
InChIInChI=1S/C37H58O10Si2/c1-10-48(11-2,12-3)46-27-21-28(47-49(13-4,14-5)15-6)36(33(39)41-8)23-43-30-29(38)25(7)31-35(27,32(30)36)24-45-37(31,34(40)42-9)44-22-26-19-17-16-18-20-26/h16-20,25,27-28,30-32H,10-15,21-24H2,1-9H3/t25-,27-,28+,30-,31-,32+,35+,36-,37-/m0/s1
InChIKeyKWNSJFMKYAYGDM-FLJVTWKPSA-N
MW719.03 g/mol
LogP6.28
Rot. Bonds15

About 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

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 (PubChem CID 10887067) has the molecular formula C37H58O10Si2 and a molecular weight of 719.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID10887067
Molecular FormulaC37H58O10Si2
Molecular Weight719.03 g/mol
Exact Mass718.36
IUPAC Namedimethyl (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
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@H](O[Si](CC)(CC)CC)[C@@]2(C(=O)OC)CO[C@H]3C(=O)[C@H](C)[C@@H]4[C@@](OCc5ccccc5)(C(=O)OC)OC[C@@]14[C@@H]32
InChIInChI=1S/C37H58O10Si2/c1-10-48(11-2,12-3)46-27-21-28(47-49(13-4,14-5)15-6)36(33(39)41-8)23-43-30-29(38)25(7)31-35(27,32(30)36)24-45-37(31,34(40)42-9)44-22-26-19-17-16-18-20-26/h16-20,25,27-28,30-32H,10-15,21-24H2,1-9H3/t25-,27-,28+,30-,31-,32+,35+,36-,37-/m0/s1
InChIKeyKWNSJFMKYAYGDM-FLJVTWKPSA-N
XLogP6.28
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.03
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 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
(1S,5aS,6aS,9aS,9bS,9cS)-1-Benzyloxy-6-(tert-butyl-dimethyl-silanyloxy)-8,8-dimethyl-2,3,6,6a,9a,9b-hexahydro-1H-5,7,9-trioxa-4-aza-cyclopenta[e]acenaphthylene-5a,9c-dicarboxylic acid dimethyl ester
CID 176468699
methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-oxoethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate
CID 10006696
dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-[(5R,6R)-6-methyl-7-phenyl-5-phenylmethoxyheptanoyl]-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 10898138
(3aR,4R,4aS,8S,9aS,10R,10aR)-10-(Benzyloxy)-6-((tert-butyldimethylsilyl)oxy)-8-(((tert-butyldimethylsilyl)oxy)methyl)-2,2-dimethyl-4-vinyl-3a,4,9,9a,10,10a-hexahydro-4a,8-epoxycyclohepta[4,5]benzo[1,2-d][1,3]dioxol-5(8H)-one
CID 52918474
[(1R,2R,4S,7R,9S,10R,14R,19R)-11-formyl-1,10,19-trimethyl-8-oxo-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl] benzoate
CID 134844889
(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]decane-2,7-dione
CID 134879330
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,5R,8R,11R,12R,14S,15R)-6-methyl-4-phenylmethoxy-7-prop-2-ynoxy-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate
CID 134885165
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-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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[Si](CC)(CC)O[C@H]1C[C@@H](O[Si](CC)(CC)CC)[C@@]2(C(=O)OC)CO[C@H]3C(=O)[C@H](C)[C@@H]4[C@@](OCc5ccccc5)(C(=O)OC)OC[C@@]14[C@@H]32.
What is the InChIKey of 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?
The InChIKey is KWNSJFMKYAYGDM-FLJVTWKPSA-N. The full InChI is InChI=1S/C37H58O10Si2/c1-10-48(11-2,12-3)46-27-21-28(47-49(13-4,14-5)15-6)36(33(39)41-8)23-43-30-29(38)25(7)31-35(27,32(30)36)24-45-37(31,34(40)42-9)44-22-26-19-17-16-18-20-26/h16-20,25,27-28,30-32H,10-15,21-24H2,1-9H3/t25-,27-,28+,30-,31-,32+,35+,36-,37-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 719.03 g/mol, XLogP of 6.28, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10887067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).