(1S,2S,7S,8S)-2-(3-bromobut-3-enyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione

C21H31BrO5Si — CID 91867438

IUPAC(1S,2S,7S,8S)-2-(3-bromobut-3-enyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione
SMILESC=C(Br)CC[C@@]12OC(=O)C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)OC[C@@]21C
InChIInChI=1S/C21H31BrO5Si/c1-13(22)9-10-21-14(11-15(23)26-21)16(27-28(7,8)18(2,3)4)20(6)17(24)25-12-19(20,21)5/h11,16H,1,9-10,12H2,2-8H3/t16-,19+,20-,21+/m0/s1
InChIKeySLXGITQZDISYJC-NASSWSRMSA-N
MW471.46 g/mol
LogP4.87
Rot. Bonds5

About (1S,2S,7S,8S)-2-(3-bromobut-3-enyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione

(1S,2S,7S,8S)-2-(3-bromobut-3-enyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione (PubChem CID 91867438) has the molecular formula C21H31BrO5Si and a molecular weight of 471.46 g/mol. Its IUPAC name is (1S,2S,7S,8S)-2-(3-bromobut-3-enyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione.

Molecular Properties

Compound Name(1S,2S,7S,8S)-2-(3-bromobut-3-enyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione
PubChem CID91867438
Molecular FormulaC21H31BrO5Si
Molecular Weight471.46 g/mol
Exact Mass470.11
IUPAC Name(1S,2S,7S,8S)-2-(3-bromobut-3-enyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione
SMILESC=C(Br)CC[C@@]12OC(=O)C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)OC[C@@]21C
InChIInChI=1S/C21H31BrO5Si/c1-13(22)9-10-21-14(11-15(23)26-21)16(27-28(7,8)18(2,3)4)20(6)17(24)25-12-19(20,21)5/h11,16H,1,9-10,12H2,2-8H3/t16-,19+,20-,21+/m0/s1
InChIKeySLXGITQZDISYJC-NASSWSRMSA-N
XLogP4.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,7S,8S)-2-(3-bromobut-3-enyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione with MolForge

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

Launch Full Analysis

Related Compounds

(4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 101079024
(7S)-7-[tert-butyl(dimethyl)silyl]oxy-7a-hydroxy-4,5,6,7-tetrahydro-1-benzofuran-2-one
CID 101227252
(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 71573791
(1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 135037738
3-[tert-butyl(dimethyl)silyl]oxy-1,4,4-trimethylpyrrolidin-2-one
CID 69203284
(6R)-6-[(1R,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-prop-1-en-2-ylcyclopentyl]oxan-3-one
CID 10569049
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-methylprop-2-enyl)azetidin-2-one
CID 100963871
methyl (6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexene-1-carboxylate
CID 134964315
3-bromo-9-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethoxy)-1-methoxy-8,8-dimethyl-7,9-dihydro-6H-quinolizin-2-one
CID 140844954
(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 124639963
(4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyloxetan-2-one
CID 162507915
CID 125034296
CID 125034296

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,8S)-2-(3-bromobut-3-enyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione?
The IUPAC name of (1S,2S,7S,8S)-2-(3-bromobut-3-enyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione (CID 91867438) is (1S,2S,7S,8S)-2-(3-bromobut-3-enyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione.
What is the SMILES notation for (1S,2S,7S,8S)-2-(3-bromobut-3-enyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione?
The canonical SMILES for (1S,2S,7S,8S)-2-(3-bromobut-3-enyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione is C=C(Br)CC[C@@]12OC(=O)C=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)OC[C@@]21C.
What is the InChIKey of (1S,2S,7S,8S)-2-(3-bromobut-3-enyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione?
The InChIKey is SLXGITQZDISYJC-NASSWSRMSA-N. The full InChI is InChI=1S/C21H31BrO5Si/c1-13(22)9-10-21-14(11-15(23)26-21)16(27-28(7,8)18(2,3)4)20(6)17(24)25-12-19(20,21)5/h11,16H,1,9-10,12H2,2-8H3/t16-,19+,20-,21+/m0/s1.
What are the key properties of (1S,2S,7S,8S)-2-(3-bromobut-3-enyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione?
(1S,2S,7S,8S)-2-(3-bromobut-3-enyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione has a molecular weight of 471.46 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,8S)-2-(3-bromobut-3-enyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione is sourced from PubChem (CID 91867438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).