prop-2-enyl (E,4R)-4-acetyloxy-5-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-methyl-5-oxocyclopentyl]pent-2-enoate

C32H40O6Si — CID 166445547

IUPACprop-2-enyl (E,4R)-4-acetyloxy-5-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-methyl-5-oxocyclopentyl]pent-2-enoate
SMILESC=CCOC(=O)/C=C/[C@@H](C[C@@]1(C)C(=O)CC[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(C)=O
InChIInChI=1S/C32H40O6Si/c1-7-22-36-30(35)21-18-25(37-24(2)33)23-32(6)28(34)19-20-29(32)38-39(31(3,4)5,26-14-10-8-11-15-26)27-16-12-9-13-17-27/h7-18,21,25,29H,1,19-20,22-23H2,2-6H3/b21-18+/t25-,29-,32-/m0/s1
InChIKeyCIYMPCFLEXPZGW-GRMGFZFASA-N
MW548.75 g/mol
LogP4.91
Rot. Bonds11

About prop-2-enyl (E,4R)-4-acetyloxy-5-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-methyl-5-oxocyclopentyl]pent-2-enoate

prop-2-enyl (E,4R)-4-acetyloxy-5-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-methyl-5-oxocyclopentyl]pent-2-enoate (PubChem CID 166445547) has the molecular formula C32H40O6Si and a molecular weight of 548.75 g/mol. Its IUPAC name is prop-2-enyl (E,4R)-4-acetyloxy-5-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-methyl-5-oxocyclopentyl]pent-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E,4R)-4-acetyloxy-5-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-methyl-5-oxocyclopentyl]pent-2-enoate
PubChem CID166445547
Molecular FormulaC32H40O6Si
Molecular Weight548.75 g/mol
Exact Mass548.26
IUPAC Nameprop-2-enyl (E,4R)-4-acetyloxy-5-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-methyl-5-oxocyclopentyl]pent-2-enoate
SMILESC=CCOC(=O)/C=C/[C@@H](C[C@@]1(C)C(=O)CC[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(C)=O
InChIInChI=1S/C32H40O6Si/c1-7-22-36-30(35)21-18-25(37-24(2)33)23-32(6)28(34)19-20-29(32)38-39(31(3,4)5,26-14-10-8-11-15-26)27-16-12-9-13-17-27/h7-18,21,25,29H,1,19-20,22-23H2,2-6H3/b21-18+/t25-,29-,32-/m0/s1
InChIKeyCIYMPCFLEXPZGW-GRMGFZFASA-N
XLogP4.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.75
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E,4R)-4-acetyloxy-5-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-methyl-5-oxocyclopentyl]pent-2-enoate?
The IUPAC name of prop-2-enyl (E,4R)-4-acetyloxy-5-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-methyl-5-oxocyclopentyl]pent-2-enoate (CID 166445547) is prop-2-enyl (E,4R)-4-acetyloxy-5-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-methyl-5-oxocyclopentyl]pent-2-enoate.
What is the SMILES notation for prop-2-enyl (E,4R)-4-acetyloxy-5-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-methyl-5-oxocyclopentyl]pent-2-enoate?
The canonical SMILES for prop-2-enyl (E,4R)-4-acetyloxy-5-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-methyl-5-oxocyclopentyl]pent-2-enoate is C=CCOC(=O)/C=C/[C@@H](C[C@@]1(C)C(=O)CC[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(C)=O.
What is the InChIKey of prop-2-enyl (E,4R)-4-acetyloxy-5-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-methyl-5-oxocyclopentyl]pent-2-enoate?
The InChIKey is CIYMPCFLEXPZGW-GRMGFZFASA-N. The full InChI is InChI=1S/C32H40O6Si/c1-7-22-36-30(35)21-18-25(37-24(2)33)23-32(6)28(34)19-20-29(32)38-39(31(3,4)5,26-14-10-8-11-15-26)27-16-12-9-13-17-27/h7-18,21,25,29H,1,19-20,22-23H2,2-6H3/b21-18+/t25-,29-,32-/m0/s1.
What are the key properties of prop-2-enyl (E,4R)-4-acetyloxy-5-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-methyl-5-oxocyclopentyl]pent-2-enoate?
prop-2-enyl (E,4R)-4-acetyloxy-5-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-methyl-5-oxocyclopentyl]pent-2-enoate has a molecular weight of 548.75 g/mol, XLogP of 4.91, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E,4R)-4-acetyloxy-5-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-methyl-5-oxocyclopentyl]pent-2-enoate is sourced from PubChem (CID 166445547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).