methyl (3S,4R,5S)-5-ethyl-2,2-dimethyl-4-phenylselanyloxolane-3-carboxylate

C16H22O3Se — CID 10688576

IUPACmethyl (3S,4R,5S)-5-ethyl-2,2-dimethyl-4-phenylselanyloxolane-3-carboxylate
SMILESCC[C@@H]1OC(C)(C)[C@@H](C(=O)OC)[C@H]1[Se]c1ccccc1
InChIInChI=1S/C16H22O3Se/c1-5-12-14(20-11-9-7-6-8-10-11)13(15(17)18-4)16(2,3)19-12/h6-10,12-14H,5H2,1-4H3/t12-,13+,14-/m0/s1
InChIKeyKANNMAOTQZWZAK-MJBXVCDLSA-N
MW341.31 g/mol
LogP2.18
Rot. Bonds4

About methyl (3S,4R,5S)-5-ethyl-2,2-dimethyl-4-phenylselanyloxolane-3-carboxylate

methyl (3S,4R,5S)-5-ethyl-2,2-dimethyl-4-phenylselanyloxolane-3-carboxylate (PubChem CID 10688576) has the molecular formula C16H22O3Se and a molecular weight of 341.31 g/mol. Its IUPAC name is methyl (3S,4R,5S)-5-ethyl-2,2-dimethyl-4-phenylselanyloxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,5S)-5-ethyl-2,2-dimethyl-4-phenylselanyloxolane-3-carboxylate
PubChem CID10688576
Molecular FormulaC16H22O3Se
Molecular Weight341.31 g/mol
Exact Mass342.07
IUPAC Namemethyl (3S,4R,5S)-5-ethyl-2,2-dimethyl-4-phenylselanyloxolane-3-carboxylate
SMILESCC[C@@H]1OC(C)(C)[C@@H](C(=O)OC)[C@H]1[Se]c1ccccc1
InChIInChI=1S/C16H22O3Se/c1-5-12-14(20-11-9-7-6-8-10-11)13(15(17)18-4)16(2,3)19-12/h6-10,12-14H,5H2,1-4H3/t12-,13+,14-/m0/s1
InChIKeyKANNMAOTQZWZAK-MJBXVCDLSA-N
XLogP2.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5S)-5-ethyl-2,2-dimethyl-4-phenylselanyloxolane-3-carboxylate?
The IUPAC name of methyl (3S,4R,5S)-5-ethyl-2,2-dimethyl-4-phenylselanyloxolane-3-carboxylate (CID 10688576) is methyl (3S,4R,5S)-5-ethyl-2,2-dimethyl-4-phenylselanyloxolane-3-carboxylate.
What is the SMILES notation for methyl (3S,4R,5S)-5-ethyl-2,2-dimethyl-4-phenylselanyloxolane-3-carboxylate?
The canonical SMILES for methyl (3S,4R,5S)-5-ethyl-2,2-dimethyl-4-phenylselanyloxolane-3-carboxylate is CC[C@@H]1OC(C)(C)[C@@H](C(=O)OC)[C@H]1[Se]c1ccccc1.
What is the InChIKey of methyl (3S,4R,5S)-5-ethyl-2,2-dimethyl-4-phenylselanyloxolane-3-carboxylate?
The InChIKey is KANNMAOTQZWZAK-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H22O3Se/c1-5-12-14(20-11-9-7-6-8-10-11)13(15(17)18-4)16(2,3)19-12/h6-10,12-14H,5H2,1-4H3/t12-,13+,14-/m0/s1.
What are the key properties of methyl (3S,4R,5S)-5-ethyl-2,2-dimethyl-4-phenylselanyloxolane-3-carboxylate?
methyl (3S,4R,5S)-5-ethyl-2,2-dimethyl-4-phenylselanyloxolane-3-carboxylate has a molecular weight of 341.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5S)-5-ethyl-2,2-dimethyl-4-phenylselanyloxolane-3-carboxylate is sourced from PubChem (CID 10688576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).