[(10S)-12-ethylperoxy-1,15-dihydroxy-2-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate

C32H54O11Si — CID 54434350

IUPAC[(10S)-12-ethylperoxy-1,15-dihydroxy-2-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
SMILESCCOOC1C(=O)[C@]2(C)C(O[Si](CC)(CC)CC)CC3OCC3(OC(C)=O)C2C(OCOC)C2(O)CC(O)C(C)=C1C2(C)C
InChIInChI=1S/C32H54O11Si/c1-11-40-42-25-24-19(5)21(34)16-32(36,29(24,7)8)28(39-18-37-10)26-30(9,27(25)35)22(43-44(12-2,13-3)14-4)15-23-31(26,17-38-23)41-20(6)33/h21-23,25-26,28,34,36H,11-18H2,1-10H3/t21?,22?,23?,25?,26?,28?,30-,31?,32?/m1/s1
InChIKeyWJRUASOVKDRMRH-VENNAFCXSA-N
MW642.86 g/mol
LogP3.85
Rot. Bonds12

About [(10S)-12-ethylperoxy-1,15-dihydroxy-2-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate

[(10S)-12-ethylperoxy-1,15-dihydroxy-2-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate (PubChem CID 54434350) has the molecular formula C32H54O11Si and a molecular weight of 642.86 g/mol. Its IUPAC name is [(10S)-12-ethylperoxy-1,15-dihydroxy-2-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate.

Molecular Properties

Compound Name[(10S)-12-ethylperoxy-1,15-dihydroxy-2-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
PubChem CID54434350
Molecular FormulaC32H54O11Si
Molecular Weight642.86 g/mol
Exact Mass642.34
IUPAC Name[(10S)-12-ethylperoxy-1,15-dihydroxy-2-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
SMILESCCOOC1C(=O)[C@]2(C)C(O[Si](CC)(CC)CC)CC3OCC3(OC(C)=O)C2C(OCOC)C2(O)CC(O)C(C)=C1C2(C)C
InChIInChI=1S/C32H54O11Si/c1-11-40-42-25-24-19(5)21(34)16-32(36,29(24,7)8)28(39-18-37-10)26-30(9,27(25)35)22(43-44(12-2,13-3)14-4)15-23-31(26,17-38-23)41-20(6)33/h21-23,25-26,28,34,36H,11-18H2,1-10H3/t21?,22?,23?,25?,26?,28?,30-,31?,32?/m1/s1
InChIKeyWJRUASOVKDRMRH-VENNAFCXSA-N
XLogP3.85
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.86
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(10S)-12-ethylperoxy-1,15-dihydroxy-2-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate with MolForge

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[(1S,2S,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12,15-tris(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(10S)-12-ethylperoxy-1,15-dihydroxy-2-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?
The IUPAC name of [(10S)-12-ethylperoxy-1,15-dihydroxy-2-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate (CID 54434350) is [(10S)-12-ethylperoxy-1,15-dihydroxy-2-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate.
What is the SMILES notation for [(10S)-12-ethylperoxy-1,15-dihydroxy-2-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?
The canonical SMILES for [(10S)-12-ethylperoxy-1,15-dihydroxy-2-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate is CCOOC1C(=O)[C@]2(C)C(O[Si](CC)(CC)CC)CC3OCC3(OC(C)=O)C2C(OCOC)C2(O)CC(O)C(C)=C1C2(C)C.
What is the InChIKey of [(10S)-12-ethylperoxy-1,15-dihydroxy-2-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?
The InChIKey is WJRUASOVKDRMRH-VENNAFCXSA-N. The full InChI is InChI=1S/C32H54O11Si/c1-11-40-42-25-24-19(5)21(34)16-32(36,29(24,7)8)28(39-18-37-10)26-30(9,27(25)35)22(43-44(12-2,13-3)14-4)15-23-31(26,17-38-23)41-20(6)33/h21-23,25-26,28,34,36H,11-18H2,1-10H3/t21?,22?,23?,25?,26?,28?,30-,31?,32?/m1/s1.
What are the key properties of [(10S)-12-ethylperoxy-1,15-dihydroxy-2-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?
[(10S)-12-ethylperoxy-1,15-dihydroxy-2-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate has a molecular weight of 642.86 g/mol, XLogP of 3.85, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S)-12-ethylperoxy-1,15-dihydroxy-2-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate is sourced from PubChem (CID 54434350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).