(1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5,7,16-tris(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione

C27H50O8Si3 — CID 11387715

IUPAC(1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5,7,16-tris(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
SMILESC[C@H]1C(=O)[C@@H](O[Si](C)(C)C)[C@H]2[C@@H]1[C@@H]1OC(=O)[C@@]3(C)OC(C)(C)O[C@@H](C[C@]2(C)O[Si](C)(C)C)[C@@]13O[Si](C)(C)C
InChIInChI=1S/C27H50O8Si3/c1-16-18-19(21(20(16)28)32-36(6,7)8)25(4,34-37(9,10)11)15-17-27(35-38(12,13)14)22(18)30-23(29)26(27,5)33-24(2,3)31-17/h16-19,21-22H,15H2,1-14H3/t16-,17+,18-,19-,21+,22+,25+,26-,27-/m1/s1
InChIKeySQSCPFULIOCQMV-CQUCDRBVSA-N
MW586.95 g/mol
LogP5.10
Rot. Bonds6

About (1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5,7,16-tris(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione

(1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5,7,16-tris(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione (PubChem CID 11387715) has the molecular formula C27H50O8Si3 and a molecular weight of 586.95 g/mol. Its IUPAC name is (1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5,7,16-tris(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione.

Molecular Properties

Compound Name(1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5,7,16-tris(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
PubChem CID11387715
Molecular FormulaC27H50O8Si3
Molecular Weight586.95 g/mol
Exact Mass586.28
IUPAC Name(1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5,7,16-tris(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
SMILESC[C@H]1C(=O)[C@@H](O[Si](C)(C)C)[C@H]2[C@@H]1[C@@H]1OC(=O)[C@@]3(C)OC(C)(C)O[C@@H](C[C@]2(C)O[Si](C)(C)C)[C@@]13O[Si](C)(C)C
InChIInChI=1S/C27H50O8Si3/c1-16-18-19(21(20(16)28)32-36(6,7)8)25(4,34-37(9,10)11)15-17-27(35-38(12,13)14)22(18)30-23(29)26(27,5)33-24(2,3)31-17/h16-19,21-22H,15H2,1-14H3/t16-,17+,18-,19-,21+,22+,25+,26-,27-/m1/s1
InChIKeySQSCPFULIOCQMV-CQUCDRBVSA-N
XLogP5.10
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.95
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5,7,16-tris(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione with MolForge

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Related Compounds

(1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 11221961
(1S,2S,3R,5S,6R,7S,9S,13S,16R)-5-hydroxy-3,7,11,11,13-pentamethyl-7,16-bis(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 16046404
ethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 46900163
ethyl (1R,2R,5R,6R,7R,8R,10R)-1,5-dimethyl-7,10-bis(triethylsilyloxy)-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 139255193
diethyl (1S,5S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate
CID 11305264
(1S,2S,3R,6S,7S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 59561874
(1S,2S,3R,6S,7S,9S,13S,16R)-7-ethoxy-16-hydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 11610640
(1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5-(2-trimethylsilylethoxymethoxy)-7,16-bis(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 16046405
(1S,2S,5S,6R,7S,9S,13S,16R)-7,11,11,13-tetramethyl-3-methylidene-5-(2-trimethylsilylethoxymethoxy)-7,16-bis(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 16046408
diethyl (1R,5R,7S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate
CID 101134005

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5,7,16-tris(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione?
The IUPAC name of (1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5,7,16-tris(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione (CID 11387715) is (1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5,7,16-tris(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione.
What is the SMILES notation for (1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5,7,16-tris(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione?
The canonical SMILES for (1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5,7,16-tris(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione is C[C@H]1C(=O)[C@@H](O[Si](C)(C)C)[C@H]2[C@@H]1[C@@H]1OC(=O)[C@@]3(C)OC(C)(C)O[C@@H](C[C@]2(C)O[Si](C)(C)C)[C@@]13O[Si](C)(C)C.
What is the InChIKey of (1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5,7,16-tris(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione?
The InChIKey is SQSCPFULIOCQMV-CQUCDRBVSA-N. The full InChI is InChI=1S/C27H50O8Si3/c1-16-18-19(21(20(16)28)32-36(6,7)8)25(4,34-37(9,10)11)15-17-27(35-38(12,13)14)22(18)30-23(29)26(27,5)33-24(2,3)31-17/h16-19,21-22H,15H2,1-14H3/t16-,17+,18-,19-,21+,22+,25+,26-,27-/m1/s1.
What are the key properties of (1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5,7,16-tris(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione?
(1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5,7,16-tris(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione has a molecular weight of 586.95 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5,7,16-tris(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione is sourced from PubChem (CID 11387715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).