[(3S,3aR,4R,7Z,11aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3-phenylselanyl-5,6,9,10-tetradehydro-3a,4,11,11a-tetrahydro-1H-cyclopenta[10]annulen-3-yl] 3-chlorobenzoate

C32H33ClO4SeSi — CID 101187329

IUPAC[(3S,3aR,4R,7Z,11aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3-phenylselanyl-5,6,9,10-tetradehydro-3a,4,11,11a-tetrahydro-1H-cyclopenta[10]annulen-3-yl] 3-chlorobenzoate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C#C/C=C\C#CC[C@@H]2CC(=O)[C@@](OC(=O)c3cccc(Cl)c3)([Se]c3ccccc3)[C@H]21
InChIInChI=1S/C32H33ClO4SeSi/c1-31(2,3)39(4,5)37-27-20-13-8-6-7-10-15-23-22-28(34)32(29(23)27,38-26-18-11-9-12-19-26)36-30(35)24-16-14-17-25(33)21-24/h6,8-9,11-12,14,16-19,21,23,27,29H,15,22H2,1-5H3/b8-6-/t23-,27+,29-,32-/m1/s1
InChIKeyHATHCNQKFIUKPZ-WLHKVFQWSA-N
MW624.11 g/mol
LogP5.79
Rot. Bonds6

About [(3S,3aR,4R,7Z,11aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3-phenylselanyl-5,6,9,10-tetradehydro-3a,4,11,11a-tetrahydro-1H-cyclopenta[10]annulen-3-yl] 3-chlorobenzoate

[(3S,3aR,4R,7Z,11aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3-phenylselanyl-5,6,9,10-tetradehydro-3a,4,11,11a-tetrahydro-1H-cyclopenta[10]annulen-3-yl] 3-chlorobenzoate (PubChem CID 101187329) has the molecular formula C32H33ClO4SeSi and a molecular weight of 624.11 g/mol. Its IUPAC name is [(3S,3aR,4R,7Z,11aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3-phenylselanyl-5,6,9,10-tetradehydro-3a,4,11,11a-tetrahydro-1H-cyclopenta[10]annulen-3-yl] 3-chlorobenzoate.

Molecular Properties

Compound Name[(3S,3aR,4R,7Z,11aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3-phenylselanyl-5,6,9,10-tetradehydro-3a,4,11,11a-tetrahydro-1H-cyclopenta[10]annulen-3-yl] 3-chlorobenzoate
PubChem CID101187329
Molecular FormulaC32H33ClO4SeSi
Molecular Weight624.11 g/mol
Exact Mass624.10
IUPAC Name[(3S,3aR,4R,7Z,11aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3-phenylselanyl-5,6,9,10-tetradehydro-3a,4,11,11a-tetrahydro-1H-cyclopenta[10]annulen-3-yl] 3-chlorobenzoate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C#C/C=C\C#CC[C@@H]2CC(=O)[C@@](OC(=O)c3cccc(Cl)c3)([Se]c3ccccc3)[C@H]21
InChIInChI=1S/C32H33ClO4SeSi/c1-31(2,3)39(4,5)37-27-20-13-8-6-7-10-15-23-22-28(34)32(29(23)27,38-26-18-11-9-12-19-26)36-30(35)24-16-14-17-25(33)21-24/h6,8-9,11-12,14,16-19,21,23,27,29H,15,22H2,1-5H3/b8-6-/t23-,27+,29-,32-/m1/s1
InChIKeyHATHCNQKFIUKPZ-WLHKVFQWSA-N
XLogP5.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.11
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4R,7Z,11aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3-phenylselanyl-5,6,9,10-tetradehydro-3a,4,11,11a-tetrahydro-1H-cyclopenta[10]annulen-3-yl] 3-chlorobenzoate?
The IUPAC name of [(3S,3aR,4R,7Z,11aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3-phenylselanyl-5,6,9,10-tetradehydro-3a,4,11,11a-tetrahydro-1H-cyclopenta[10]annulen-3-yl] 3-chlorobenzoate (CID 101187329) is [(3S,3aR,4R,7Z,11aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3-phenylselanyl-5,6,9,10-tetradehydro-3a,4,11,11a-tetrahydro-1H-cyclopenta[10]annulen-3-yl] 3-chlorobenzoate.
What is the SMILES notation for [(3S,3aR,4R,7Z,11aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3-phenylselanyl-5,6,9,10-tetradehydro-3a,4,11,11a-tetrahydro-1H-cyclopenta[10]annulen-3-yl] 3-chlorobenzoate?
The canonical SMILES for [(3S,3aR,4R,7Z,11aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3-phenylselanyl-5,6,9,10-tetradehydro-3a,4,11,11a-tetrahydro-1H-cyclopenta[10]annulen-3-yl] 3-chlorobenzoate is CC(C)(C)[Si](C)(C)O[C@H]1C#C/C=C\C#CC[C@@H]2CC(=O)[C@@](OC(=O)c3cccc(Cl)c3)([Se]c3ccccc3)[C@H]21.
What is the InChIKey of [(3S,3aR,4R,7Z,11aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3-phenylselanyl-5,6,9,10-tetradehydro-3a,4,11,11a-tetrahydro-1H-cyclopenta[10]annulen-3-yl] 3-chlorobenzoate?
The InChIKey is HATHCNQKFIUKPZ-WLHKVFQWSA-N. The full InChI is InChI=1S/C32H33ClO4SeSi/c1-31(2,3)39(4,5)37-27-20-13-8-6-7-10-15-23-22-28(34)32(29(23)27,38-26-18-11-9-12-19-26)36-30(35)24-16-14-17-25(33)21-24/h6,8-9,11-12,14,16-19,21,23,27,29H,15,22H2,1-5H3/b8-6-/t23-,27+,29-,32-/m1/s1.
What are the key properties of [(3S,3aR,4R,7Z,11aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3-phenylselanyl-5,6,9,10-tetradehydro-3a,4,11,11a-tetrahydro-1H-cyclopenta[10]annulen-3-yl] 3-chlorobenzoate?
[(3S,3aR,4R,7Z,11aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3-phenylselanyl-5,6,9,10-tetradehydro-3a,4,11,11a-tetrahydro-1H-cyclopenta[10]annulen-3-yl] 3-chlorobenzoate has a molecular weight of 624.11 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4R,7Z,11aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3-phenylselanyl-5,6,9,10-tetradehydro-3a,4,11,11a-tetrahydro-1H-cyclopenta[10]annulen-3-yl] 3-chlorobenzoate is sourced from PubChem (CID 101187329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).