[(2S)-2-[(2S,3aS,4R,6S,7aS)-2-methoxy-3a-phenylmethoxy-6-phenylselanyl-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-4-yl]but-3-yn-2-yl] acetate

C27H30O6Se — CID 177485352

IUPAC[(2S)-2-[(2S,3aS,4R,6S,7aS)-2-methoxy-3a-phenylmethoxy-6-phenylselanyl-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-4-yl]but-3-yn-2-yl] acetate
SMILESC#C[C@@](C)(OC(C)=O)[C@H]1C[C@H]([Se]c2ccccc2)O[C@@H]2O[C@H](OC)C[C@@]21OCc1ccccc1
InChIInChI=1S/C27H30O6Se/c1-5-26(3,33-19(2)28)22-16-24(34-21-14-10-7-11-15-21)32-25-27(22,17-23(29-4)31-25)30-18-20-12-8-6-9-13-20/h1,6-15,22-25H,16-18H2,2-4H3/t22-,23+,24+,25+,26-,27+/m1/s1
InChIKeyIDPPCBLMDOUNLW-GUWNOZFNSA-N
MW529.49 g/mol
LogP3.01
Rot. Bonds8

About [(2S)-2-[(2S,3aS,4R,6S,7aS)-2-methoxy-3a-phenylmethoxy-6-phenylselanyl-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-4-yl]but-3-yn-2-yl] acetate

[(2S)-2-[(2S,3aS,4R,6S,7aS)-2-methoxy-3a-phenylmethoxy-6-phenylselanyl-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-4-yl]but-3-yn-2-yl] acetate (PubChem CID 177485352) has the molecular formula C27H30O6Se and a molecular weight of 529.49 g/mol. Its IUPAC name is [(2S)-2-[(2S,3aS,4R,6S,7aS)-2-methoxy-3a-phenylmethoxy-6-phenylselanyl-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-4-yl]but-3-yn-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(2S,3aS,4R,6S,7aS)-2-methoxy-3a-phenylmethoxy-6-phenylselanyl-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-4-yl]but-3-yn-2-yl] acetate
PubChem CID177485352
Molecular FormulaC27H30O6Se
Molecular Weight529.49 g/mol
Exact Mass530.12
IUPAC Name[(2S)-2-[(2S,3aS,4R,6S,7aS)-2-methoxy-3a-phenylmethoxy-6-phenylselanyl-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-4-yl]but-3-yn-2-yl] acetate
SMILESC#C[C@@](C)(OC(C)=O)[C@H]1C[C@H]([Se]c2ccccc2)O[C@@H]2O[C@H](OC)C[C@@]21OCc1ccccc1
InChIInChI=1S/C27H30O6Se/c1-5-26(3,33-19(2)28)22-16-24(34-21-14-10-7-11-15-21)32-25-27(22,17-23(29-4)31-25)30-18-20-12-8-6-9-13-20/h1,6-15,22-25H,16-18H2,2-4H3/t22-,23+,24+,25+,26-,27+/m1/s1
InChIKeyIDPPCBLMDOUNLW-GUWNOZFNSA-N
XLogP3.01
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(2S,3aS,4R,6S,7aS)-2-methoxy-3a-phenylmethoxy-6-phenylselanyl-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-4-yl]but-3-yn-2-yl] acetate with MolForge

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Related Compounds

3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynyl methanesulfonate
CID 23660696
(2-methyl-1-phenylbut-3-yn-2-yl) acetate
CID 3289917
tert-butyl N-(1-phenylmethoxy-3-tricyclo[3.3.1.03,7]nonanyl)carbamate
CID 67017894
tert-butyl 3-phenylmethoxyoxetane-3-carboxylate
CID 165386244
[(2R,3R,4S,6S)-3-acetyloxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 70364158
[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxan-2-yl]methyl acetate
CID 16754803
5-methoxy-2-phenylmethoxyoxolane-2-carbaldehyde
CID 172728928
3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 20723877
methyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 154477264
tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate
CID 115052850
methyl 2-oxo-1-[(1R,3S,6R)-6-phenylmethoxy-3-bicyclo[4.1.0]heptanyl]cyclopropane-1-carboxylate
CID 100959867
(2R,3R,5R)-2-(hydroxymethyl)-5-methoxy-3-(2-phenylmethoxyethoxymethyl)oxolan-3-ol
CID 10710231

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S,3aS,4R,6S,7aS)-2-methoxy-3a-phenylmethoxy-6-phenylselanyl-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-4-yl]but-3-yn-2-yl] acetate?
The IUPAC name of [(2S)-2-[(2S,3aS,4R,6S,7aS)-2-methoxy-3a-phenylmethoxy-6-phenylselanyl-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-4-yl]but-3-yn-2-yl] acetate (CID 177485352) is [(2S)-2-[(2S,3aS,4R,6S,7aS)-2-methoxy-3a-phenylmethoxy-6-phenylselanyl-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-4-yl]but-3-yn-2-yl] acetate.
What is the SMILES notation for [(2S)-2-[(2S,3aS,4R,6S,7aS)-2-methoxy-3a-phenylmethoxy-6-phenylselanyl-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-4-yl]but-3-yn-2-yl] acetate?
The canonical SMILES for [(2S)-2-[(2S,3aS,4R,6S,7aS)-2-methoxy-3a-phenylmethoxy-6-phenylselanyl-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-4-yl]but-3-yn-2-yl] acetate is C#C[C@@](C)(OC(C)=O)[C@H]1C[C@H]([Se]c2ccccc2)O[C@@H]2O[C@H](OC)C[C@@]21OCc1ccccc1.
What is the InChIKey of [(2S)-2-[(2S,3aS,4R,6S,7aS)-2-methoxy-3a-phenylmethoxy-6-phenylselanyl-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-4-yl]but-3-yn-2-yl] acetate?
The InChIKey is IDPPCBLMDOUNLW-GUWNOZFNSA-N. The full InChI is InChI=1S/C27H30O6Se/c1-5-26(3,33-19(2)28)22-16-24(34-21-14-10-7-11-15-21)32-25-27(22,17-23(29-4)31-25)30-18-20-12-8-6-9-13-20/h1,6-15,22-25H,16-18H2,2-4H3/t22-,23+,24+,25+,26-,27+/m1/s1.
What are the key properties of [(2S)-2-[(2S,3aS,4R,6S,7aS)-2-methoxy-3a-phenylmethoxy-6-phenylselanyl-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-4-yl]but-3-yn-2-yl] acetate?
[(2S)-2-[(2S,3aS,4R,6S,7aS)-2-methoxy-3a-phenylmethoxy-6-phenylselanyl-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-4-yl]but-3-yn-2-yl] acetate has a molecular weight of 529.49 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S,3aS,4R,6S,7aS)-2-methoxy-3a-phenylmethoxy-6-phenylselanyl-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-4-yl]but-3-yn-2-yl] acetate is sourced from PubChem (CID 177485352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).