(4R,6S,8R,11E)-17,19-bis[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione

C30H47ClO6Si2 — CID 59578208

IUPAC(4R,6S,8R,11E)-17,19-bis[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
SMILESC[C@@H]1C[C@@H]2O[C@@H]2CC/C=C/C(=O)Cc2c(Cl)c(O[Si](C)(C)C(C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c2C(=O)O1
InChIInChI=1S/C30H47ClO6Si2/c1-19-16-23-22(35-23)15-13-12-14-20(32)17-21-26(28(33)34-19)24(36-38(8,9)29(2,3)4)18-25(27(21)31)37-39(10,11)30(5,6)7/h12,14,18-19,22-23H,13,15-17H2,1-11H3/b14-12+/t19-,22-,23+/m1/s1
InChIKeyNGYMWMAKXZIOJG-ZOIZZCPQSA-N
MW595.33 g/mol
LogP8.27
Rot. Bonds4

About (4R,6S,8R,11E)-17,19-bis[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione

(4R,6S,8R,11E)-17,19-bis[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione (PubChem CID 59578208) has the molecular formula C30H47ClO6Si2 and a molecular weight of 595.33 g/mol. Its IUPAC name is (4R,6S,8R,11E)-17,19-bis[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione.

Molecular Properties

Compound Name(4R,6S,8R,11E)-17,19-bis[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
PubChem CID59578208
Molecular FormulaC30H47ClO6Si2
Molecular Weight595.33 g/mol
Exact Mass594.26
IUPAC Name(4R,6S,8R,11E)-17,19-bis[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
SMILESC[C@@H]1C[C@@H]2O[C@@H]2CC/C=C/C(=O)Cc2c(Cl)c(O[Si](C)(C)C(C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c2C(=O)O1
InChIInChI=1S/C30H47ClO6Si2/c1-19-16-23-22(35-23)15-13-12-14-20(32)17-21-26(28(33)34-19)24(36-38(8,9)29(2,3)4)18-25(27(21)31)37-39(10,11)30(5,6)7/h12,14,18-19,22-23H,13,15-17H2,1-11H3/b14-12+/t19-,22-,23+/m1/s1
InChIKeyNGYMWMAKXZIOJG-ZOIZZCPQSA-N
XLogP8.27
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.33
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4R,6S,8R,11E)-17,19-bis[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,8R,11E)-17,19-bis[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
The IUPAC name of (4R,6S,8R,11E)-17,19-bis[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione (CID 59578208) is (4R,6S,8R,11E)-17,19-bis[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione.
What is the SMILES notation for (4R,6S,8R,11E)-17,19-bis[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
The canonical SMILES for (4R,6S,8R,11E)-17,19-bis[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione is C[C@@H]1C[C@@H]2O[C@@H]2CC/C=C/C(=O)Cc2c(Cl)c(O[Si](C)(C)C(C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c2C(=O)O1.
What is the InChIKey of (4R,6S,8R,11E)-17,19-bis[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
The InChIKey is NGYMWMAKXZIOJG-ZOIZZCPQSA-N. The full InChI is InChI=1S/C30H47ClO6Si2/c1-19-16-23-22(35-23)15-13-12-14-20(32)17-21-26(28(33)34-19)24(36-38(8,9)29(2,3)4)18-25(27(21)31)37-39(10,11)30(5,6)7/h12,14,18-19,22-23H,13,15-17H2,1-11H3/b14-12+/t19-,22-,23+/m1/s1.
What are the key properties of (4R,6S,8R,11E)-17,19-bis[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
(4R,6S,8R,11E)-17,19-bis[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione has a molecular weight of 595.33 g/mol, XLogP of 8.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,8R,11E)-17,19-bis[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione is sourced from PubChem (CID 59578208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).