[(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

C29H44O7Si — CID 11763192

IUPAC[(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
SMILESC=C1CC[C@H](O[Si](CC)(CC)CC)[C@@]2(C)C(=O)[C@H](OC(C)=O)C3=C(C)CC[C@]4(OC(=O)O[C@H]4[C@H]12)C3(C)C
InChIInChI=1S/C29H44O7Si/c1-10-37(11-2,12-3)36-20-14-13-17(4)22-25-29(35-26(32)34-25)16-15-18(5)21(27(29,7)8)23(33-19(6)30)24(31)28(20,22)9/h20,22-23,25H,4,10-16H2,1-3,5-9H3/t20-,22-,23+,25-,28+,29+/m0/s1
InChIKeyLPHPZEKMWRQTKZ-QVNQFXOPSA-N
MW532.75 g/mol
LogP6.27
Rot. Bonds6

About [(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

[(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 (PubChem CID 11763192) has the molecular formula C29H44O7Si and a molecular weight of 532.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11763192
Molecular FormulaC29H44O7Si
Molecular Weight532.75 g/mol
Exact Mass532.29
IUPAC Name[(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
SMILESC=C1CC[C@H](O[Si](CC)(CC)CC)[C@@]2(C)C(=O)[C@H](OC(C)=O)C3=C(C)CC[C@]4(OC(=O)O[C@H]4[C@H]12)C3(C)C
InChIInChI=1S/C29H44O7Si/c1-10-37(11-2,12-3)36-20-14-13-17(4)22-25-29(35-26(32)34-25)16-15-18(5)21(27(29,7)8)23(33-19(6)30)24(31)28(20,22)9/h20,22-23,25H,4,10-16H2,1-3,5-9H3/t20-,22-,23+,25-,28+,29+/m0/s1
InChIKeyLPHPZEKMWRQTKZ-QVNQFXOPSA-N
XLogP6.27
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.75
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-dioxo-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

[(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-3,12,16-trioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 134859344
[(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,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,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,18Z)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-diene-6,14-dione
CID 140815344
(1S,3S,4R,7R,8R,11S,13S,16S,17R,18E)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-diene-6,14-dione
CID 140815368
(1S,3S,4R,5R,7R,8R,11S,13S,16S,17R)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-diene-6,14-dione
CID 173718351

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CC[C@H](O[Si](CC)(CC)CC)[C@@]2(C)C(=O)[C@H](OC(C)=O)C3=C(C)CC[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-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate?
The InChIKey is LPHPZEKMWRQTKZ-QVNQFXOPSA-N. The full InChI is InChI=1S/C29H44O7Si/c1-10-37(11-2,12-3)36-20-14-13-17(4)22-25-29(35-26(32)34-25)16-15-18(5)21(27(29,7)8)23(33-19(6)30)24(31)28(20,22)9/h20,22-23,25H,4,10-16H2,1-3,5-9H3/t20-,22-,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-dioxo-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-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate has a molecular weight of 532.75 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate is sourced from PubChem (CID 11763192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).