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

C38H60O9Si2 — CID 134885094

IUPACdimethyl (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
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@H](O[Si](CC)(CC)CC)[C@@]2(C(=O)OC)CC[C@H]3C(=O)[C@H](C)[C@@H]4[C@@](OCc5ccccc5)(C(=O)OC)OC[C@@]14[C@@H]32
InChIInChI=1S/C38H60O9Si2/c1-10-48(11-2,12-3)46-29-23-30(47-49(13-4,14-5)15-6)37-25-45-38(35(41)43-9,44-24-27-19-17-16-18-20-27)32(37)26(7)31(39)28-21-22-36(29,33(28)37)34(40)42-8/h16-20,26,28-30,32-33H,10-15,21-25H2,1-9H3/t26-,28-,29+,30-,32-,33-,36-,37+,38-/m0/s1
InChIKeyUOBFODRXWDYGTO-UPJFJQEXSA-N
MW717.06 g/mol
LogP7.29
Rot. Bonds15

About 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

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 (PubChem CID 134885094) has the molecular formula C38H60O9Si2 and a molecular weight of 717.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID134885094
Molecular FormulaC38H60O9Si2
Molecular Weight717.06 g/mol
Exact Mass716.38
IUPAC Namedimethyl (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
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@H](O[Si](CC)(CC)CC)[C@@]2(C(=O)OC)CC[C@H]3C(=O)[C@H](C)[C@@H]4[C@@](OCc5ccccc5)(C(=O)OC)OC[C@@]14[C@@H]32
InChIInChI=1S/C38H60O9Si2/c1-10-48(11-2,12-3)46-29-23-30(47-49(13-4,14-5)15-6)37-25-45-38(35(41)43-9,44-24-27-19-17-16-18-20-27)32(37)26(7)31(39)28-21-22-36(29,33(28)37)34(40)42-8/h16-20,26,28-30,32-33H,10-15,21-25H2,1-9H3/t26-,28-,29+,30-,32-,33-,36-,37+,38-/m0/s1
InChIKeyUOBFODRXWDYGTO-UPJFJQEXSA-N
XLogP7.29
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.06
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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)-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
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
(2S,3S,7S,8R,10R,11R)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,5-trimethyl-8-triethylsilyloxy-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-1(13),14(18),19-trien-12-one
CID 154720148
(2S,3S,7S,10R,11R)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,5-trimethyl-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-1(13),14(18),19-triene-8,12-dione
CID 154720383
methyl (1S,4R,5R,8S,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate
CID 10009170
methyl (1S,4R,5S,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate
CID 10258027
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
(12R,16S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-11-phenylmethoxy-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one
CID 53885012
benzyl (4S)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 54390436

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[Si](CC)(CC)O[C@H]1C[C@@H](O[Si](CC)(CC)CC)[C@@]2(C(=O)OC)CC[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,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?
The InChIKey is UOBFODRXWDYGTO-UPJFJQEXSA-N. The full InChI is InChI=1S/C38H60O9Si2/c1-10-48(11-2,12-3)46-29-23-30(47-49(13-4,14-5)15-6)37-25-45-38(35(41)43-9,44-24-27-19-17-16-18-20-27)32(37)26(7)31(39)28-21-22-36(29,33(28)37)34(40)42-8/h16-20,26,28-30,32-33H,10-15,21-25H2,1-9H3/t26-,28-,29+,30-,32-,33-,36-,37+,38-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 717.06 g/mol, XLogP of 7.29, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134885094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).