methyl (2S,3R,4S)-4-methyl-5-oxo-3-phenylselanyl-2-tridecyloxolane-3-carboxylate

C26H40O4Se — CID 11103062

IUPACmethyl (2S,3R,4S)-4-methyl-5-oxo-3-phenylselanyl-2-tridecyloxolane-3-carboxylate
SMILESCCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](C)[C@]1([Se]c1ccccc1)C(=O)OC
InChIInChI=1S/C26H40O4Se/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-26(25(28)29-3,21(2)24(27)30-23)31-22-18-15-14-16-19-22/h14-16,18-19,21,23H,4-13,17,20H2,1-3H3/t21-,23-,26+/m0/s1
InChIKeyVLENAYDPKUSZRU-RZPFDVGOSA-N
MW495.56 g/mol
LogP5.61
Rot. Bonds15

About methyl (2S,3R,4S)-4-methyl-5-oxo-3-phenylselanyl-2-tridecyloxolane-3-carboxylate

methyl (2S,3R,4S)-4-methyl-5-oxo-3-phenylselanyl-2-tridecyloxolane-3-carboxylate (PubChem CID 11103062) has the molecular formula C26H40O4Se and a molecular weight of 495.56 g/mol. Its IUPAC name is methyl (2S,3R,4S)-4-methyl-5-oxo-3-phenylselanyl-2-tridecyloxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S)-4-methyl-5-oxo-3-phenylselanyl-2-tridecyloxolane-3-carboxylate
PubChem CID11103062
Molecular FormulaC26H40O4Se
Molecular Weight495.56 g/mol
Exact Mass496.21
IUPAC Namemethyl (2S,3R,4S)-4-methyl-5-oxo-3-phenylselanyl-2-tridecyloxolane-3-carboxylate
SMILESCCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](C)[C@]1([Se]c1ccccc1)C(=O)OC
InChIInChI=1S/C26H40O4Se/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-26(25(28)29-3,21(2)24(27)30-23)31-22-18-15-14-16-19-22/h14-16,18-19,21,23H,4-13,17,20H2,1-3H3/t21-,23-,26+/m0/s1
InChIKeyVLENAYDPKUSZRU-RZPFDVGOSA-N
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Plakortolide
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Plakortolide E
CID 6712220
Plakortolide D
CID 10047540
Plakortolide B
CID 10408826
(3R,4aS,7aS)-3,4a-dimethyl-3-(10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
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Methyl 4-benzyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate
CID 49837733
(3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-8-phenyloctyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
CID 10248853
4-Hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one
CID 162950056
Diethyl 2-(1-phenylpropyl)malonate
CID 304579
Fenpicoxamid metabolite (X12314005)
CID 10754927

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-4-methyl-5-oxo-3-phenylselanyl-2-tridecyloxolane-3-carboxylate?
The IUPAC name of methyl (2S,3R,4S)-4-methyl-5-oxo-3-phenylselanyl-2-tridecyloxolane-3-carboxylate (CID 11103062) is methyl (2S,3R,4S)-4-methyl-5-oxo-3-phenylselanyl-2-tridecyloxolane-3-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S)-4-methyl-5-oxo-3-phenylselanyl-2-tridecyloxolane-3-carboxylate?
The canonical SMILES for methyl (2S,3R,4S)-4-methyl-5-oxo-3-phenylselanyl-2-tridecyloxolane-3-carboxylate is CCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](C)[C@]1([Se]c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S,3R,4S)-4-methyl-5-oxo-3-phenylselanyl-2-tridecyloxolane-3-carboxylate?
The InChIKey is VLENAYDPKUSZRU-RZPFDVGOSA-N. The full InChI is InChI=1S/C26H40O4Se/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-26(25(28)29-3,21(2)24(27)30-23)31-22-18-15-14-16-19-22/h14-16,18-19,21,23H,4-13,17,20H2,1-3H3/t21-,23-,26+/m0/s1.
What are the key properties of methyl (2S,3R,4S)-4-methyl-5-oxo-3-phenylselanyl-2-tridecyloxolane-3-carboxylate?
methyl (2S,3R,4S)-4-methyl-5-oxo-3-phenylselanyl-2-tridecyloxolane-3-carboxylate has a molecular weight of 495.56 g/mol, XLogP of 5.61, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S)-4-methyl-5-oxo-3-phenylselanyl-2-tridecyloxolane-3-carboxylate is sourced from PubChem (CID 11103062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).