(3Z,9Z)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

C42H70O7Si2 — CID 68707834

IUPAC(3Z,9Z)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CCCC2OC(C=CC2OC)C/C=C/C(=O)OC(C(/C=C/C2CC(C)=CCO2)O[Si](C)(C)C(C)(C)C)C/C=C/C(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C42H70O7Si2/c1-31-17-14-20-37-36(44-9)25-23-33(46-37)18-16-22-40(43)47-38(21-15-19-35(30-31)48-50(10,11)41(3,4)5)39(49-51(12,13)42(6,7)8)26-24-34-29-32(2)27-28-45-34/h15-16,19,22-27,33-39H,1,14,17-18,20-21,28-30H2,2-13H3/b19-15+,22-16+,26-24+
InChIKeyXBJJHZPLOJSCDT-JPHMCJKGSA-N
MW743.19 g/mol
LogP10.33
Rot. Bonds8

About (3Z,9Z)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

(3Z,9Z)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 68707834) has the molecular formula C42H70O7Si2 and a molecular weight of 743.19 g/mol. Its IUPAC name is (3Z,9Z)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

Molecular Properties

Compound Name(3Z,9Z)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
PubChem CID68707834
Molecular FormulaC42H70O7Si2
Molecular Weight743.19 g/mol
Exact Mass742.47
IUPAC Name(3Z,9Z)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CCCC2OC(C=CC2OC)C/C=C/C(=O)OC(C(/C=C/C2CC(C)=CCO2)O[Si](C)(C)C(C)(C)C)C/C=C/C(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C42H70O7Si2/c1-31-17-14-20-37-36(44-9)25-23-33(46-37)18-16-22-40(43)47-38(21-15-19-35(30-31)48-50(10,11)41(3,4)5)39(49-51(12,13)42(6,7)8)26-24-34-29-32(2)27-28-45-34/h15-16,19,22-27,33-39H,1,14,17-18,20-21,28-30H2,2-13H3/b19-15+,22-16+,26-24+
InChIKeyXBJJHZPLOJSCDT-JPHMCJKGSA-N
XLogP10.33
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.19
LogP ≤ 510.33
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'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,9Z)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The IUPAC name of (3Z,9Z)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 68707834) is (3Z,9Z)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.
What is the SMILES notation for (3Z,9Z)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The canonical SMILES for (3Z,9Z)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is C=C1CCCC2OC(C=CC2OC)C/C=C/C(=O)OC(C(/C=C/C2CC(C)=CCO2)O[Si](C)(C)C(C)(C)C)C/C=C/C(O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (3Z,9Z)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The InChIKey is XBJJHZPLOJSCDT-JPHMCJKGSA-N. The full InChI is InChI=1S/C42H70O7Si2/c1-31-17-14-20-37-36(44-9)25-23-33(46-37)18-16-22-40(43)47-38(21-15-19-35(30-31)48-50(10,11)41(3,4)5)39(49-51(12,13)42(6,7)8)26-24-34-29-32(2)27-28-45-34/h15-16,19,22-27,33-39H,1,14,17-18,20-21,28-30H2,2-13H3/b19-15+,22-16+,26-24+.
What are the key properties of (3Z,9Z)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
(3Z,9Z)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 743.19 g/mol, XLogP of 10.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,9Z)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 68707834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).