(1S,3R,5R,7R,9R,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-9-[(E)-2-iodoethenyl]-3-methoxy-5,8,8,14-tetramethyl-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-4,11-dione

C28H47IO7Si — CID 10985148

IUPAC(1S,3R,5R,7R,9R,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-9-[(E)-2-iodoethenyl]-3-methoxy-5,8,8,14-tetramethyl-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-4,11-dione
SMILESCO[C@@]12C[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](CC(=O)O[C@H](/C=C/I)C(C)(C)[C@@H](C[C@@H](C)C1=O)O2)O3
InChIInChI=1S/C28H47IO7Si/c1-17-13-23-27(6,7)22(11-12-29)34-24(30)15-20-18(2)21(36-37(9,10)26(3,4)5)14-19(33-20)16-28(32-8,35-23)25(17)31/h11-12,17-23H,13-16H2,1-10H3/b12-11+/t17-,18+,19+,20+,21+,22-,23-,28-/m1/s1
InChIKeyOMLDITJXGMNKDL-ODOQHQBJSA-N
MW650.67 g/mol
LogP6.19
Rot. Bonds4

About (1S,3R,5R,7R,9R,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-9-[(E)-2-iodoethenyl]-3-methoxy-5,8,8,14-tetramethyl-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-4,11-dione

(1S,3R,5R,7R,9R,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-9-[(E)-2-iodoethenyl]-3-methoxy-5,8,8,14-tetramethyl-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-4,11-dione (PubChem CID 10985148) has the molecular formula C28H47IO7Si and a molecular weight of 650.67 g/mol. Its IUPAC name is (1S,3R,5R,7R,9R,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-9-[(E)-2-iodoethenyl]-3-methoxy-5,8,8,14-tetramethyl-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-4,11-dione.

Molecular Properties

Compound Name(1S,3R,5R,7R,9R,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-9-[(E)-2-iodoethenyl]-3-methoxy-5,8,8,14-tetramethyl-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-4,11-dione
PubChem CID10985148
Molecular FormulaC28H47IO7Si
Molecular Weight650.67 g/mol
Exact Mass650.21
IUPAC Name(1S,3R,5R,7R,9R,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-9-[(E)-2-iodoethenyl]-3-methoxy-5,8,8,14-tetramethyl-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-4,11-dione
SMILESCO[C@@]12C[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](CC(=O)O[C@H](/C=C/I)C(C)(C)[C@@H](C[C@@H](C)C1=O)O2)O3
InChIInChI=1S/C28H47IO7Si/c1-17-13-23-27(6,7)22(11-12-29)34-24(30)15-20-18(2)21(36-37(9,10)26(3,4)5)14-19(33-20)16-28(32-8,35-23)25(17)31/h11-12,17-23H,13-16H2,1-10H3/b12-11+/t17-,18+,19+,20+,21+,22-,23-,28-/m1/s1
InChIKeyOMLDITJXGMNKDL-ODOQHQBJSA-N
XLogP6.19
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.67
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (1S,3R,5R,7R,9R,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-9-[(E)-2-iodoethenyl]-3-methoxy-5,8,8,14-tetramethyl-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-4,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7R,9R,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-9-[(E)-2-iodoethenyl]-3-methoxy-5,8,8,14-tetramethyl-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-4,11-dione?
The IUPAC name of (1S,3R,5R,7R,9R,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-9-[(E)-2-iodoethenyl]-3-methoxy-5,8,8,14-tetramethyl-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-4,11-dione (CID 10985148) is (1S,3R,5R,7R,9R,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-9-[(E)-2-iodoethenyl]-3-methoxy-5,8,8,14-tetramethyl-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-4,11-dione.
What is the SMILES notation for (1S,3R,5R,7R,9R,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-9-[(E)-2-iodoethenyl]-3-methoxy-5,8,8,14-tetramethyl-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-4,11-dione?
The canonical SMILES for (1S,3R,5R,7R,9R,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-9-[(E)-2-iodoethenyl]-3-methoxy-5,8,8,14-tetramethyl-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-4,11-dione is CO[C@@]12C[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](CC(=O)O[C@H](/C=C/I)C(C)(C)[C@@H](C[C@@H](C)C1=O)O2)O3.
What is the InChIKey of (1S,3R,5R,7R,9R,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-9-[(E)-2-iodoethenyl]-3-methoxy-5,8,8,14-tetramethyl-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-4,11-dione?
The InChIKey is OMLDITJXGMNKDL-ODOQHQBJSA-N. The full InChI is InChI=1S/C28H47IO7Si/c1-17-13-23-27(6,7)22(11-12-29)34-24(30)15-20-18(2)21(36-37(9,10)26(3,4)5)14-19(33-20)16-28(32-8,35-23)25(17)31/h11-12,17-23H,13-16H2,1-10H3/b12-11+/t17-,18+,19+,20+,21+,22-,23-,28-/m1/s1.
What are the key properties of (1S,3R,5R,7R,9R,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-9-[(E)-2-iodoethenyl]-3-methoxy-5,8,8,14-tetramethyl-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-4,11-dione?
(1S,3R,5R,7R,9R,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-9-[(E)-2-iodoethenyl]-3-methoxy-5,8,8,14-tetramethyl-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-4,11-dione has a molecular weight of 650.67 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7R,9R,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-9-[(E)-2-iodoethenyl]-3-methoxy-5,8,8,14-tetramethyl-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-4,11-dione is sourced from PubChem (CID 10985148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).