[(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate

C35H58O8Si2 — CID 11028747

IUPAC[(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
SMILESC=C1CC[C@H](O[Si](CC)(CC)CC)[C@@]2(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](O[Si](CC)(CC)CC)C[C@]4(OC(=O)O[C@H]4[C@H]12)C3(C)C
InChIInChI=1S/C35H58O8Si2/c1-13-44(14-2,15-3)42-25-21-35-31(40-32(38)41-35)27-22(7)19-20-26(43-45(16-4,17-5)18-6)34(27,12)30(37)29(39-24(9)36)28(23(25)8)33(35,10)11/h25-27,29,31H,7,13-21H2,1-6,8-12H3/t25-,26-,27-,29+,31-,34+,35+/m0/s1
InChIKeyUMNWTWONNDTMAL-LDKBAECWSA-N
MW663.01 g/mol
LogP8.27
Rot. Bonds11

About [(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate

[(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate (PubChem CID 11028747) has the molecular formula C35H58O8Si2 and a molecular weight of 663.01 g/mol. Its IUPAC name is [(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate.

Molecular Properties

Compound Name[(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
PubChem CID11028747
Molecular FormulaC35H58O8Si2
Molecular Weight663.01 g/mol
Exact Mass662.37
IUPAC Name[(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
SMILESC=C1CC[C@H](O[Si](CC)(CC)CC)[C@@]2(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](O[Si](CC)(CC)CC)C[C@]4(OC(=O)O[C@H]4[C@H]12)C3(C)C
InChIInChI=1S/C35H58O8Si2/c1-13-44(14-2,15-3)42-25-21-35-31(40-32(38)41-35)27-22(7)19-20-26(43-45(16-4,17-5)18-6)34(27,12)30(37)29(39-24(9)36)28(23(25)8)33(35,10)11/h25-27,29,31H,7,13-21H2,1-6,8-12H3/t25-,26-,27-,29+,31-,34+,35+/m0/s1
InChIKeyUMNWTWONNDTMAL-LDKBAECWSA-N
XLogP8.27
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.01
LogP ≤ 58.27
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'}

Analyze [(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,5S,6S,8S,10S,11S,13R,16S)-8-bromo-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 10974674
[(1S,5S,6R,10S,11S,13R)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 11763192
[(1S,5S,6R,10S,11S,13R)-11,15,18,18-tetramethyl-7-methylidene-3,12,16-trioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 134859344
(1S,3R,6R,7E,13R,16S,17S,21R,22R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-17,28-bis(methoxymethoxy)-3,22-dimethyl-15-trimethylsilyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione
CID 134973793
[(1S,5S,6R,10S,11S,13R,16S)-7,11,15,18,18-pentamethyl-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-dien-13-yl] acetate
CID 164672319
[(1S,5S,6R,8S,10S,11S,13R,16S)-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 164672320
[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-acetyloxy-18-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate
CID 164672321
[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-13,17,20,20-tetramethyl-3,14-dioxo-12,15-bis(triethylsilyloxy)-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
CID 15297411
(1S,5S,6R,7R,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7,13,17,20,20-pentamethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione
CID 58651557
[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-13,15,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
CID 58651559
[(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-hydroxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate
CID 59904694
[(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-acetyloxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate
CID 59904695

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate?
The IUPAC name of [(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate (CID 11028747) is [(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate.
What is the SMILES notation for [(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate?
The canonical SMILES for [(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate is C=C1CC[C@H](O[Si](CC)(CC)CC)[C@@]2(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](O[Si](CC)(CC)CC)C[C@]4(OC(=O)O[C@H]4[C@H]12)C3(C)C.
What is the InChIKey of [(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate?
The InChIKey is UMNWTWONNDTMAL-LDKBAECWSA-N. The full InChI is InChI=1S/C35H58O8Si2/c1-13-44(14-2,15-3)42-25-21-35-31(40-32(38)41-35)27-22(7)19-20-26(43-45(16-4,17-5)18-6)34(27,12)30(37)29(39-24(9)36)28(23(25)8)33(35,10)11/h25-27,29,31H,7,13-21H2,1-6,8-12H3/t25-,26-,27-,29+,31-,34+,35+/m0/s1.
What are the key properties of [(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate?
[(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate has a molecular weight of 663.01 g/mol, XLogP of 8.27, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate is sourced from PubChem (CID 11028747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).