[(3R,5S,6S,7R,8R,13R,14S)-11-oxo-6,7,14-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-13-yl]methyl 2,2-dimethylpropanoate

C45H48O10S — CID 101265063

IUPAC[(3R,5S,6S,7R,8R,13R,14S)-11-oxo-6,7,14-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-13-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(=O)C2=C(O[C@H]3O[C@@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3S2)[C@H]1OCc1ccccc1
InChIInChI=1S/C45H48O10S/c1-45(2,3)44(47)52-29-35-37(50-26-32-20-12-6-13-21-32)39-40(42(46)53-35)56-41-38(51-27-33-22-14-7-15-23-33)36(49-25-31-18-10-5-11-19-31)34(54-43(41)55-39)28-48-24-30-16-8-4-9-17-30/h4-23,34-38,41,43H,24-29H2,1-3H3/t34-,35+,36-,37-,38+,41+,43+/m0/s1
InChIKeyJAAZDPBJEAJQRB-FPZPINFPSA-N
MW780.94 g/mol
LogP7.54
Rot. Bonds15

About [(3R,5S,6S,7R,8R,13R,14S)-11-oxo-6,7,14-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-13-yl]methyl 2,2-dimethylpropanoate

[(3R,5S,6S,7R,8R,13R,14S)-11-oxo-6,7,14-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-13-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101265063) has the molecular formula C45H48O10S and a molecular weight of 780.94 g/mol. Its IUPAC name is [(3R,5S,6S,7R,8R,13R,14S)-11-oxo-6,7,14-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-13-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,5S,6S,7R,8R,13R,14S)-11-oxo-6,7,14-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-13-yl]methyl 2,2-dimethylpropanoate
PubChem CID101265063
Molecular FormulaC45H48O10S
Molecular Weight780.94 g/mol
Exact Mass780.30
IUPAC Name[(3R,5S,6S,7R,8R,13R,14S)-11-oxo-6,7,14-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-13-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(=O)C2=C(O[C@H]3O[C@@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3S2)[C@H]1OCc1ccccc1
InChIInChI=1S/C45H48O10S/c1-45(2,3)44(47)52-29-35-37(50-26-32-20-12-6-13-21-32)39-40(42(46)53-35)56-41-38(51-27-33-22-14-7-15-23-33)36(49-25-31-18-10-5-11-19-31)34(54-43(41)55-39)28-48-24-30-16-8-4-9-17-30/h4-23,34-38,41,43H,24-29H2,1-3H3/t34-,35+,36-,37-,38+,41+,43+/m0/s1
InChIKeyJAAZDPBJEAJQRB-FPZPINFPSA-N
XLogP7.54
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.94
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [(3R,5S,6S,7R,8R,13R,14S)-11-oxo-6,7,14-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-13-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(3'S,4'R,5'S,6'S,7S,8R)-5-oxo-3',4',5',8-tetrakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7,8-dihydro-3H-pyrano[4,3-b][1,4]oxathiine-2,2'-oxane]-7-yl]methyl 2,2-dimethylpropanoate
CID 102166493
(3S,5R,6R,7R,8S,13R)-13-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-11-one
CID 101249013
(1S,9S,11R,12R,13S)-12,13-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-5,8,10-trioxa-2-thiatricyclo[7.4.0.03,7]tridec-3(7)-en-4-one
CID 101249014
[(2R,3S)-4-[(2R,4S,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate
CID 101265064
[(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101033677
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 91326199
[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 90801317
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
[(2R,3R,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxo-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 122385720
[(2R,3S,5R,6S)-3-(2,2-dimethylpropanoyloxy)-5-phenylmethoxy-6-prop-2-enyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11316787
[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-20,25-bis(acetyloxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,30,35-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate
CID 44606511

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6S,7R,8R,13R,14S)-11-oxo-6,7,14-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-13-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(3R,5S,6S,7R,8R,13R,14S)-11-oxo-6,7,14-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-13-yl]methyl 2,2-dimethylpropanoate (CID 101265063) is [(3R,5S,6S,7R,8R,13R,14S)-11-oxo-6,7,14-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-13-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,5S,6S,7R,8R,13R,14S)-11-oxo-6,7,14-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-13-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,5S,6S,7R,8R,13R,14S)-11-oxo-6,7,14-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-13-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1OC(=O)C2=C(O[C@H]3O[C@@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3S2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3R,5S,6S,7R,8R,13R,14S)-11-oxo-6,7,14-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-13-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is JAAZDPBJEAJQRB-FPZPINFPSA-N. The full InChI is InChI=1S/C45H48O10S/c1-45(2,3)44(47)52-29-35-37(50-26-32-20-12-6-13-21-32)39-40(42(46)53-35)56-41-38(51-27-33-22-14-7-15-23-33)36(49-25-31-18-10-5-11-19-31)34(54-43(41)55-39)28-48-24-30-16-8-4-9-17-30/h4-23,34-38,41,43H,24-29H2,1-3H3/t34-,35+,36-,37-,38+,41+,43+/m0/s1.
What are the key properties of [(3R,5S,6S,7R,8R,13R,14S)-11-oxo-6,7,14-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-13-yl]methyl 2,2-dimethylpropanoate?
[(3R,5S,6S,7R,8R,13R,14S)-11-oxo-6,7,14-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-13-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 780.94 g/mol, XLogP of 7.54, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6S,7R,8R,13R,14S)-11-oxo-6,7,14-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-13-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101265063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).