(1R,2R,4E,7S,10E,12E,14R,15S,16R)-7-[(E,2S,7S,8R,9S,10R,11S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one

C57H110O8Si4 — CID 11722180

IUPAC(1R,2R,4E,7S,10E,12E,14R,15S,16R)-7-[(E,2S,7S,8R,9S,10R,11S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one
SMILESCO[C@@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](C/C=C/C[C@H](C)[C@@H]1C/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(C)/C=C(\C)C(=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C57H110O8Si4/c1-39-37-41(3)49(64-68(25,26)56(14,15)16)52-51(61-52)48(63-67(23,24)55(11,12)13)36-32-31-34-46(60-53(58)42(4)38-39)40(2)33-29-30-35-47(62-66(21,22)54(8,9)10)44(6)50(43(5)45(7)59-20)65-69(27,28)57(17,18)19/h29-32,37-38,40-41,43-52H,33-36H2,1-28H3/b30-29+,32-31+,39-37+,42-38+/t40-,41+,43+,44+,45-,46-,47-,48+,49-,50-,51-,52-/m0/s1
InChIKeyQQZGDLSCGJFQGY-CNEBEVHJSA-N
MW1035.84 g/mol
LogP16.39
Rot. Bonds18

About (1R,2R,4E,7S,10E,12E,14R,15S,16R)-7-[(E,2S,7S,8R,9S,10R,11S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one

(1R,2R,4E,7S,10E,12E,14R,15S,16R)-7-[(E,2S,7S,8R,9S,10R,11S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one (PubChem CID 11722180) has the molecular formula C57H110O8Si4 and a molecular weight of 1035.84 g/mol. Its IUPAC name is (1R,2R,4E,7S,10E,12E,14R,15S,16R)-7-[(E,2S,7S,8R,9S,10R,11S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one.

Molecular Properties

Compound Name(1R,2R,4E,7S,10E,12E,14R,15S,16R)-7-[(E,2S,7S,8R,9S,10R,11S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one
PubChem CID11722180
Molecular FormulaC57H110O8Si4
Molecular Weight1035.84 g/mol
Exact Mass1034.73
IUPAC Name(1R,2R,4E,7S,10E,12E,14R,15S,16R)-7-[(E,2S,7S,8R,9S,10R,11S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one
SMILESCO[C@@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](C/C=C/C[C@H](C)[C@@H]1C/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(C)/C=C(\C)C(=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C57H110O8Si4/c1-39-37-41(3)49(64-68(25,26)56(14,15)16)52-51(61-52)48(63-67(23,24)55(11,12)13)36-32-31-34-46(60-53(58)42(4)38-39)40(2)33-29-30-35-47(62-66(21,22)54(8,9)10)44(6)50(43(5)45(7)59-20)65-69(27,28)57(17,18)19/h29-32,37-38,40-41,43-52H,33-36H2,1-28H3/b30-29+,32-31+,39-37+,42-38+/t40-,41+,43+,44+,45-,46-,47-,48+,49-,50-,51-,52-/m0/s1
InChIKeyQQZGDLSCGJFQGY-CNEBEVHJSA-N
XLogP16.39
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.84
LogP ≤ 516.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2R,4E,7S,10E,12E,14R,15S,16R)-7-[(E,2S,7S,8R,9S,10R,11S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4E,7S,10E,12E,14R,15S,16R)-7-[(E,2S,7S,8R,9S,10R,11S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one?
The IUPAC name of (1R,2R,4E,7S,10E,12E,14R,15S,16R)-7-[(E,2S,7S,8R,9S,10R,11S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one (CID 11722180) is (1R,2R,4E,7S,10E,12E,14R,15S,16R)-7-[(E,2S,7S,8R,9S,10R,11S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one.
What is the SMILES notation for (1R,2R,4E,7S,10E,12E,14R,15S,16R)-7-[(E,2S,7S,8R,9S,10R,11S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one?
The canonical SMILES for (1R,2R,4E,7S,10E,12E,14R,15S,16R)-7-[(E,2S,7S,8R,9S,10R,11S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one is CO[C@@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](C/C=C/C[C@H](C)[C@@H]1C/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(C)/C=C(\C)C(=O)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,2R,4E,7S,10E,12E,14R,15S,16R)-7-[(E,2S,7S,8R,9S,10R,11S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one?
The InChIKey is QQZGDLSCGJFQGY-CNEBEVHJSA-N. The full InChI is InChI=1S/C57H110O8Si4/c1-39-37-41(3)49(64-68(25,26)56(14,15)16)52-51(61-52)48(63-67(23,24)55(11,12)13)36-32-31-34-46(60-53(58)42(4)38-39)40(2)33-29-30-35-47(62-66(21,22)54(8,9)10)44(6)50(43(5)45(7)59-20)65-69(27,28)57(17,18)19/h29-32,37-38,40-41,43-52H,33-36H2,1-28H3/b30-29+,32-31+,39-37+,42-38+/t40-,41+,43+,44+,45-,46-,47-,48+,49-,50-,51-,52-/m0/s1.
What are the key properties of (1R,2R,4E,7S,10E,12E,14R,15S,16R)-7-[(E,2S,7S,8R,9S,10R,11S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one?
(1R,2R,4E,7S,10E,12E,14R,15S,16R)-7-[(E,2S,7S,8R,9S,10R,11S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one has a molecular weight of 1035.84 g/mol, XLogP of 16.39, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4E,7S,10E,12E,14R,15S,16R)-7-[(E,2S,7S,8R,9S,10R,11S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one is sourced from PubChem (CID 11722180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).