(1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-triethylsilyloxybut-3-enyl]-8-[tert-butyl(dimethyl)silyl]oxy-3',8-dimethylspiro[5-oxatricyclo[4.2.1.03,9]nonane-2,5'-furan]-2',4-dione

C29H47BrO6Si2 — CID 132849236

IUPAC(1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-triethylsilyloxybut-3-enyl]-8-[tert-butyl(dimethyl)silyl]oxy-3',8-dimethylspiro[5-oxatricyclo[4.2.1.03,9]nonane-2,5'-furan]-2',4-dione
SMILESCC[Si](CC)(CC)O[C@H](C/C=C\Br)[C@]12C(=O)O[C@H]3C[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]([C@H]31)[C@@]21C=C(C)C(=O)O1
InChIInChI=1S/C29H47BrO6Si2/c1-11-38(12-2,13-3)35-21(15-14-16-30)29-22-20(33-25(29)32)18-27(8,36-37(9,10)26(5,6)7)23(22)28(29)17-19(4)24(31)34-28/h14,16-17,20-23H,11-13,15,18H2,1-10H3/b16-14-/t20-,21+,22-,23-,27-,28-,29+/m0/s1
InChIKeyXWTIMNNWJUIOQA-LGVAAJLPSA-N
MW627.77 g/mol
LogP7.26
Rot. Bonds10

About (1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-triethylsilyloxybut-3-enyl]-8-[tert-butyl(dimethyl)silyl]oxy-3',8-dimethylspiro[5-oxatricyclo[4.2.1.03,9]nonane-2,5'-furan]-2',4-dione

(1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-triethylsilyloxybut-3-enyl]-8-[tert-butyl(dimethyl)silyl]oxy-3',8-dimethylspiro[5-oxatricyclo[4.2.1.03,9]nonane-2,5'-furan]-2',4-dione (PubChem CID 132849236) has the molecular formula C29H47BrO6Si2 and a molecular weight of 627.77 g/mol. Its IUPAC name is (1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-triethylsilyloxybut-3-enyl]-8-[tert-butyl(dimethyl)silyl]oxy-3',8-dimethylspiro[5-oxatricyclo[4.2.1.03,9]nonane-2,5'-furan]-2',4-dione.

Molecular Properties

Compound Name(1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-triethylsilyloxybut-3-enyl]-8-[tert-butyl(dimethyl)silyl]oxy-3',8-dimethylspiro[5-oxatricyclo[4.2.1.03,9]nonane-2,5'-furan]-2',4-dione
PubChem CID132849236
Molecular FormulaC29H47BrO6Si2
Molecular Weight627.77 g/mol
Exact Mass626.21
IUPAC Name(1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-triethylsilyloxybut-3-enyl]-8-[tert-butyl(dimethyl)silyl]oxy-3',8-dimethylspiro[5-oxatricyclo[4.2.1.03,9]nonane-2,5'-furan]-2',4-dione
SMILESCC[Si](CC)(CC)O[C@H](C/C=C\Br)[C@]12C(=O)O[C@H]3C[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]([C@H]31)[C@@]21C=C(C)C(=O)O1
InChIInChI=1S/C29H47BrO6Si2/c1-11-38(12-2,13-3)35-21(15-14-16-30)29-22-20(33-25(29)32)18-27(8,36-37(9,10)26(5,6)7)23(22)28(29)17-19(4)24(31)34-28/h14,16-17,20-23H,11-13,15,18H2,1-10H3/b16-14-/t20-,21+,22-,23-,27-,28-,29+/m0/s1
InChIKeyXWTIMNNWJUIOQA-LGVAAJLPSA-N
XLogP7.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-triethylsilyloxybut-3-enyl]-8-[tert-butyl(dimethyl)silyl]oxy-3',8-dimethylspiro[5-oxatricyclo[4.2.1.03,9]nonane-2,5'-furan]-2',4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-triethylsilyloxybut-3-enyl]-8-[tert-butyl(dimethyl)silyl]oxy-3',8-dimethylspiro[5-oxatricyclo[4.2.1.03,9]nonane-2,5'-furan]-2',4-dione?
The IUPAC name of (1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-triethylsilyloxybut-3-enyl]-8-[tert-butyl(dimethyl)silyl]oxy-3',8-dimethylspiro[5-oxatricyclo[4.2.1.03,9]nonane-2,5'-furan]-2',4-dione (CID 132849236) is (1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-triethylsilyloxybut-3-enyl]-8-[tert-butyl(dimethyl)silyl]oxy-3',8-dimethylspiro[5-oxatricyclo[4.2.1.03,9]nonane-2,5'-furan]-2',4-dione.
What is the SMILES notation for (1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-triethylsilyloxybut-3-enyl]-8-[tert-butyl(dimethyl)silyl]oxy-3',8-dimethylspiro[5-oxatricyclo[4.2.1.03,9]nonane-2,5'-furan]-2',4-dione?
The canonical SMILES for (1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-triethylsilyloxybut-3-enyl]-8-[tert-butyl(dimethyl)silyl]oxy-3',8-dimethylspiro[5-oxatricyclo[4.2.1.03,9]nonane-2,5'-furan]-2',4-dione is CC[Si](CC)(CC)O[C@H](C/C=C\Br)[C@]12C(=O)O[C@H]3C[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]([C@H]31)[C@@]21C=C(C)C(=O)O1.
What is the InChIKey of (1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-triethylsilyloxybut-3-enyl]-8-[tert-butyl(dimethyl)silyl]oxy-3',8-dimethylspiro[5-oxatricyclo[4.2.1.03,9]nonane-2,5'-furan]-2',4-dione?
The InChIKey is XWTIMNNWJUIOQA-LGVAAJLPSA-N. The full InChI is InChI=1S/C29H47BrO6Si2/c1-11-38(12-2,13-3)35-21(15-14-16-30)29-22-20(33-25(29)32)18-27(8,36-37(9,10)26(5,6)7)23(22)28(29)17-19(4)24(31)34-28/h14,16-17,20-23H,11-13,15,18H2,1-10H3/b16-14-/t20-,21+,22-,23-,27-,28-,29+/m0/s1.
What are the key properties of (1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-triethylsilyloxybut-3-enyl]-8-[tert-butyl(dimethyl)silyl]oxy-3',8-dimethylspiro[5-oxatricyclo[4.2.1.03,9]nonane-2,5'-furan]-2',4-dione?
(1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-triethylsilyloxybut-3-enyl]-8-[tert-butyl(dimethyl)silyl]oxy-3',8-dimethylspiro[5-oxatricyclo[4.2.1.03,9]nonane-2,5'-furan]-2',4-dione has a molecular weight of 627.77 g/mol, XLogP of 7.26, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-triethylsilyloxybut-3-enyl]-8-[tert-butyl(dimethyl)silyl]oxy-3',8-dimethylspiro[5-oxatricyclo[4.2.1.03,9]nonane-2,5'-furan]-2',4-dione is sourced from PubChem (CID 132849236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).