(1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-hydroxybut-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

C23H33BrO6Si — CID 132849235

IUPAC(1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-hydroxybut-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
SMILESCC1=C[C@]2(OC1=O)[C@H]1[C@@H]3[C@H](C[C@]1(C)O[Si](C)(C)C(C)(C)C)OC(=O)[C@@]32[C@H](O)C/C=C\Br
InChIInChI=1S/C23H33BrO6Si/c1-13-11-22(29-18(13)26)17-16-14(12-21(17,5)30-31(6,7)20(2,3)4)28-19(27)23(16,22)15(25)9-8-10-24/h8,10-11,14-17,25H,9,12H2,1-7H3/b10-8-/t14-,15+,16-,17-,21-,22-,23+/m0/s1
InChIKeyQXWKZQPHRZZGLP-ZMUDYSLCSA-N
MW513.50 g/mol
LogP4.23
Rot. Bonds5

About (1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-hydroxybut-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-hydroxybut-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 132849235) has the molecular formula C23H33BrO6Si and a molecular weight of 513.50 g/mol. Its IUPAC name is (1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-hydroxybut-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-hydroxybut-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 CID132849235
Molecular FormulaC23H33BrO6Si
Molecular Weight513.50 g/mol
Exact Mass512.12
IUPAC Name(1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-hydroxybut-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
SMILESCC1=C[C@]2(OC1=O)[C@H]1[C@@H]3[C@H](C[C@]1(C)O[Si](C)(C)C(C)(C)C)OC(=O)[C@@]32[C@H](O)C/C=C\Br
InChIInChI=1S/C23H33BrO6Si/c1-13-11-22(29-18(13)26)17-16-14(12-21(17,5)30-31(6,7)20(2,3)4)28-19(27)23(16,22)15(25)9-8-10-24/h8,10-11,14-17,25H,9,12H2,1-7H3/b10-8-/t14-,15+,16-,17-,21-,22-,23+/m0/s1
InChIKeyQXWKZQPHRZZGLP-ZMUDYSLCSA-N
XLogP4.23
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
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-hydroxybut-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-hydroxybut-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-hydroxybut-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 132849235) is (1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-hydroxybut-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-hydroxybut-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-hydroxybut-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 CC1=C[C@]2(OC1=O)[C@H]1[C@@H]3[C@H](C[C@]1(C)O[Si](C)(C)C(C)(C)C)OC(=O)[C@@]32[C@H](O)C/C=C\Br.
What is the InChIKey of (1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-hydroxybut-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 QXWKZQPHRZZGLP-ZMUDYSLCSA-N. The full InChI is InChI=1S/C23H33BrO6Si/c1-13-11-22(29-18(13)26)17-16-14(12-21(17,5)30-31(6,7)20(2,3)4)28-19(27)23(16,22)15(25)9-8-10-24/h8,10-11,14-17,25H,9,12H2,1-7H3/b10-8-/t14-,15+,16-,17-,21-,22-,23+/m0/s1.
What are the key properties of (1R,2S,3R,6S,8S,9S)-3-[(Z,1R)-4-bromo-1-hydroxybut-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-hydroxybut-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 513.50 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 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-hydroxybut-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 132849235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).