[(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

C29H42O8Si — CID 134859344

IUPAC[(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
SMILESC=C1CC[C@H](O[Si](CC)(CC)CC)[C@@]2(C)C(=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@]4(OC(=O)O[C@H]4[C@H]12)C3(C)C
InChIInChI=1S/C29H42O8Si/c1-10-38(11-2,12-3)37-20-14-13-16(4)21-25-29(36-26(33)35-25)15-19(31)17(5)22(27(29,7)8)23(34-18(6)30)24(32)28(20,21)9/h20-21,23,25H,4,10-15H2,1-3,5-9H3/t20-,21-,23+,25-,28+,29+/m0/s1
InChIKeyJPEROPGSDIROAY-TULDBFCDSA-N
MW546.73 g/mol
LogP5.45
Rot. Bonds6

About [(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

[(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 (PubChem CID 134859344) has the molecular formula C29H42O8Si and a molecular weight of 546.73 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134859344
Molecular FormulaC29H42O8Si
Molecular Weight546.73 g/mol
Exact Mass546.26
IUPAC Name[(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
SMILESC=C1CC[C@H](O[Si](CC)(CC)CC)[C@@]2(C)C(=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@]4(OC(=O)O[C@H]4[C@H]12)C3(C)C
InChIInChI=1S/C29H42O8Si/c1-10-38(11-2,12-3)37-20-14-13-16(4)21-25-29(36-26(33)35-25)15-19(31)17(5)22(27(29,7)8)23(34-18(6)30)24(32)28(20,21)9/h20-21,23,25H,4,10-15H2,1-3,5-9H3/t20-,21-,23+,25-,28+,29+/m0/s1
InChIKeyJPEROPGSDIROAY-TULDBFCDSA-N
XLogP5.45
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.73
LogP ≤ 55.45
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)-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 with MolForge

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Related Compounds

[(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 44351534
[(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,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
[(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,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,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
[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-acetyloxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate
CID 140438458
(1S,3S,4R,7R,8R,11S,13S,16S,17R,18E)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-4,5,17,19-tetramethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-diene-6,14-dione
CID 173720768
[(1S,5S,7S,8S,11R,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate
CID 10529630
[(1S,5S,6R,7S,8S,10S,11S,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate
CID 10897444

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CC[C@H](O[Si](CC)(CC)CC)[C@@]2(C)C(=O)[C@H](OC(C)=O)C3=C(C)C(=O)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)-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?
The InChIKey is JPEROPGSDIROAY-TULDBFCDSA-N. The full InChI is InChI=1S/C29H42O8Si/c1-10-38(11-2,12-3)37-20-14-13-16(4)21-25-29(36-26(33)35-25)15-19(31)17(5)22(27(29,7)8)23(34-18(6)30)24(32)28(20,21)9/h20-21,23,25H,4,10-15H2,1-3,5-9H3/t20-,21-,23+,25-,28+,29+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 546.73 g/mol, XLogP of 5.45, 6 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)-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 is sourced from PubChem (CID 134859344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).