[(2S)-pent-4-en-2-yl] 2-[4-[(2S,3S)-3-ethenyloxiran-2-yl]-1-phenylselanylbutyl]-4,6-bis(ethoxymethoxy)benzoate

C32H42O7Se — CID 102251947

IUPAC[(2S)-pent-4-en-2-yl] 2-[4-[(2S,3S)-3-ethenyloxiran-2-yl]-1-phenylselanylbutyl]-4,6-bis(ethoxymethoxy)benzoate
SMILESC=CC[C@H](C)OC(=O)c1c(OCOCC)cc(OCOCC)cc1C(CCC[C@@H]1O[C@H]1C=C)[Se]c1ccccc1
InChIInChI=1S/C32H42O7Se/c1-6-14-23(5)38-32(33)31-26(19-24(36-21-34-8-3)20-29(31)37-22-35-9-4)30(40-25-15-11-10-12-16-25)18-13-17-28-27(7-2)39-28/h6-7,10-12,15-16,19-20,23,27-28,30H,1-2,8-9,13-14,17-18,21-22H2,3-5H3/t23-,27-,28-,30?/m0/s1
InChIKeyWOJXXMNXHXSPHM-BQXCCFKVSA-N
MW617.64 g/mol
LogP5.75
Rot. Bonds20

About [(2S)-pent-4-en-2-yl] 2-[4-[(2S,3S)-3-ethenyloxiran-2-yl]-1-phenylselanylbutyl]-4,6-bis(ethoxymethoxy)benzoate

[(2S)-pent-4-en-2-yl] 2-[4-[(2S,3S)-3-ethenyloxiran-2-yl]-1-phenylselanylbutyl]-4,6-bis(ethoxymethoxy)benzoate (PubChem CID 102251947) has the molecular formula C32H42O7Se and a molecular weight of 617.64 g/mol. Its IUPAC name is [(2S)-pent-4-en-2-yl] 2-[4-[(2S,3S)-3-ethenyloxiran-2-yl]-1-phenylselanylbutyl]-4,6-bis(ethoxymethoxy)benzoate.

Molecular Properties

Compound Name[(2S)-pent-4-en-2-yl] 2-[4-[(2S,3S)-3-ethenyloxiran-2-yl]-1-phenylselanylbutyl]-4,6-bis(ethoxymethoxy)benzoate
PubChem CID102251947
Molecular FormulaC32H42O7Se
Molecular Weight617.64 g/mol
Exact Mass618.21
IUPAC Name[(2S)-pent-4-en-2-yl] 2-[4-[(2S,3S)-3-ethenyloxiran-2-yl]-1-phenylselanylbutyl]-4,6-bis(ethoxymethoxy)benzoate
SMILESC=CC[C@H](C)OC(=O)c1c(OCOCC)cc(OCOCC)cc1C(CCC[C@@H]1O[C@H]1C=C)[Se]c1ccccc1
InChIInChI=1S/C32H42O7Se/c1-6-14-23(5)38-32(33)31-26(19-24(36-21-34-8-3)20-29(31)37-22-35-9-4)30(40-25-15-11-10-12-16-25)18-13-17-28-27(7-2)39-28/h6-7,10-12,15-16,19-20,23,27-28,30H,1-2,8-9,13-14,17-18,21-22H2,3-5H3/t23-,27-,28-,30?/m0/s1
InChIKeyWOJXXMNXHXSPHM-BQXCCFKVSA-N
XLogP5.75
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.64
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-pent-4-en-2-yl] 2-[4-[(2S,3S)-3-ethenyloxiran-2-yl]-1-phenylselanylbutyl]-4,6-bis(ethoxymethoxy)benzoate?
The IUPAC name of [(2S)-pent-4-en-2-yl] 2-[4-[(2S,3S)-3-ethenyloxiran-2-yl]-1-phenylselanylbutyl]-4,6-bis(ethoxymethoxy)benzoate (CID 102251947) is [(2S)-pent-4-en-2-yl] 2-[4-[(2S,3S)-3-ethenyloxiran-2-yl]-1-phenylselanylbutyl]-4,6-bis(ethoxymethoxy)benzoate.
What is the SMILES notation for [(2S)-pent-4-en-2-yl] 2-[4-[(2S,3S)-3-ethenyloxiran-2-yl]-1-phenylselanylbutyl]-4,6-bis(ethoxymethoxy)benzoate?
The canonical SMILES for [(2S)-pent-4-en-2-yl] 2-[4-[(2S,3S)-3-ethenyloxiran-2-yl]-1-phenylselanylbutyl]-4,6-bis(ethoxymethoxy)benzoate is C=CC[C@H](C)OC(=O)c1c(OCOCC)cc(OCOCC)cc1C(CCC[C@@H]1O[C@H]1C=C)[Se]c1ccccc1.
What is the InChIKey of [(2S)-pent-4-en-2-yl] 2-[4-[(2S,3S)-3-ethenyloxiran-2-yl]-1-phenylselanylbutyl]-4,6-bis(ethoxymethoxy)benzoate?
The InChIKey is WOJXXMNXHXSPHM-BQXCCFKVSA-N. The full InChI is InChI=1S/C32H42O7Se/c1-6-14-23(5)38-32(33)31-26(19-24(36-21-34-8-3)20-29(31)37-22-35-9-4)30(40-25-15-11-10-12-16-25)18-13-17-28-27(7-2)39-28/h6-7,10-12,15-16,19-20,23,27-28,30H,1-2,8-9,13-14,17-18,21-22H2,3-5H3/t23-,27-,28-,30?/m0/s1.
What are the key properties of [(2S)-pent-4-en-2-yl] 2-[4-[(2S,3S)-3-ethenyloxiran-2-yl]-1-phenylselanylbutyl]-4,6-bis(ethoxymethoxy)benzoate?
[(2S)-pent-4-en-2-yl] 2-[4-[(2S,3S)-3-ethenyloxiran-2-yl]-1-phenylselanylbutyl]-4,6-bis(ethoxymethoxy)benzoate has a molecular weight of 617.64 g/mol, XLogP of 5.75, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-pent-4-en-2-yl] 2-[4-[(2S,3S)-3-ethenyloxiran-2-yl]-1-phenylselanylbutyl]-4,6-bis(ethoxymethoxy)benzoate is sourced from PubChem (CID 102251947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).