(1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one

C28H50O7Si — CID 134951436

IUPAC(1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one
SMILESCOCO[C@H]1[C@@H]2OC(=O)C[C@@H]2C[C@H]2O[C@H](CC[C@]2(C)OC)[C@@](C)(O[Si](C)(C)C(C)(C)C)C/C=C/[C@@H]1C
InChIInChI=1S/C28H50O7Si/c1-19-12-11-14-28(6,35-36(9,10)26(2,3)4)21-13-15-27(5,31-8)22(33-21)16-20-17-23(29)34-25(20)24(19)32-18-30-7/h11-12,19-22,24-25H,13-18H2,1-10H3/b12-11+/t19-,20-,21+,22+,24+,25+,27-,28-/m0/s1
InChIKeyBUTYHMRXEUPFDL-DPVSEBJXSA-N
MW526.79 g/mol
LogP5.63
Rot. Bonds6

About (1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one

(1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one (PubChem CID 134951436) has the molecular formula C28H50O7Si and a molecular weight of 526.79 g/mol. Its IUPAC name is (1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one.

Molecular Properties

Compound Name(1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one
PubChem CID134951436
Molecular FormulaC28H50O7Si
Molecular Weight526.79 g/mol
Exact Mass526.33
IUPAC Name(1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one
SMILESCOCO[C@H]1[C@@H]2OC(=O)C[C@@H]2C[C@H]2O[C@H](CC[C@]2(C)OC)[C@@](C)(O[Si](C)(C)C(C)(C)C)C/C=C/[C@@H]1C
InChIInChI=1S/C28H50O7Si/c1-19-12-11-14-28(6,35-36(9,10)26(2,3)4)21-13-15-27(5,31-8)22(33-21)16-20-17-23(29)34-25(20)24(19)32-18-30-7/h11-12,19-22,24-25H,13-18H2,1-10H3/b12-11+/t19-,20-,21+,22+,24+,25+,27-,28-/m0/s1
InChIKeyBUTYHMRXEUPFDL-DPVSEBJXSA-N
XLogP5.63
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.79
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze (1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one?
The IUPAC name of (1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one (CID 134951436) is (1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one.
What is the SMILES notation for (1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one?
The canonical SMILES for (1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one is COCO[C@H]1[C@@H]2OC(=O)C[C@@H]2C[C@H]2O[C@H](CC[C@]2(C)OC)[C@@](C)(O[Si](C)(C)C(C)(C)C)C/C=C/[C@@H]1C.
What is the InChIKey of (1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one?
The InChIKey is BUTYHMRXEUPFDL-DPVSEBJXSA-N. The full InChI is InChI=1S/C28H50O7Si/c1-19-12-11-14-28(6,35-36(9,10)26(2,3)4)21-13-15-27(5,31-8)22(33-21)16-20-17-23(29)34-25(20)24(19)32-18-30-7/h11-12,19-22,24-25H,13-18H2,1-10H3/b12-11+/t19-,20-,21+,22+,24+,25+,27-,28-/m0/s1.
What are the key properties of (1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one?
(1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one has a molecular weight of 526.79 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one is sourced from PubChem (CID 134951436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).