[(3R,5R,7R)-5,7-dihydroxy-10-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenyldec-9-en-3-yl] acetate

C23H30O6 — CID 162991391

IUPAC[(3R,5R,7R)-5,7-dihydroxy-10-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenyldec-9-en-3-yl] acetate
SMILESCC(=O)O[C@H](CCc1ccccc1)C[C@H](O)C[C@H](O)CC=C[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C23H30O6/c1-17(24)28-22(14-13-18-7-3-2-4-8-18)16-20(26)15-19(25)9-5-10-21-11-6-12-23(27)29-21/h2-8,10,12,19-22,25-26H,9,11,13-16H2,1H3/t19-,20-,21-,22-/m1/s1
InChIKeyCOTKLINVGAXUGW-GXRSIYKFSA-N
MW402.49 g/mol
LogP2.87
Rot. Bonds11

About [(3R,5R,7R)-5,7-dihydroxy-10-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenyldec-9-en-3-yl] acetate

[(3R,5R,7R)-5,7-dihydroxy-10-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenyldec-9-en-3-yl] acetate (PubChem CID 162991391) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(3R,5R,7R)-5,7-dihydroxy-10-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenyldec-9-en-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,7R)-5,7-dihydroxy-10-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenyldec-9-en-3-yl] acetate
PubChem CID162991391
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name[(3R,5R,7R)-5,7-dihydroxy-10-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenyldec-9-en-3-yl] acetate
SMILESCC(=O)O[C@H](CCc1ccccc1)C[C@H](O)C[C@H](O)CC=C[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C23H30O6/c1-17(24)28-22(14-13-18-7-3-2-4-8-18)16-20(26)15-19(25)9-5-10-21-11-6-12-23(27)29-21/h2-8,10,12,19-22,25-26H,9,11,13-16H2,1H3/t19-,20-,21-,22-/m1/s1
InChIKeyCOTKLINVGAXUGW-GXRSIYKFSA-N
XLogP2.87
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4,6,8-trihydroxy-10-phenyldec-1-enyl)-2,3-dihydropyran-6-one
CID 74438088
(2R)-2-[(1E,4S,6R,8R,9E)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-10-phenyldeca-1,9-dienyl]-2,3-dihydropyran-6-one
CID 134844585
2-(4-hydroxy-6-oxo-8-phenylocta-1,7-dienyl)-2,3-dihydropyran-6-one
CID 162880407
[(2S,3R,4R)-3,4-diacetyloxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate
CID 162971676
2-(2-hydroxy-6-phenylhexyl)-2,3-dihydropyran-6-one
CID 74817578
[2,4,6,10-tetrahydroxy-1-(2-hydroxy-5-oxocyclohex-3-en-1-yl)-22-phenyldocosan-8-yl] acetate
CID 163001172
(1-acetamido-1,5-diphenylpentan-3-yl) acetate
CID 101129152
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
[(1R,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] acetate
CID 10107481
[(1R,2R)-2-hydroxy-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] acetate
CID 44566800
(9-hydroxy-1-phenylnonan-3-yl) acetate
CID 10850236
[(Z)-5-acetyloxy-2-methyl-7-phenylhept-2-enyl] acetate
CID 10566425

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,7R)-5,7-dihydroxy-10-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenyldec-9-en-3-yl] acetate?
The IUPAC name of [(3R,5R,7R)-5,7-dihydroxy-10-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenyldec-9-en-3-yl] acetate (CID 162991391) is [(3R,5R,7R)-5,7-dihydroxy-10-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenyldec-9-en-3-yl] acetate.
What is the SMILES notation for [(3R,5R,7R)-5,7-dihydroxy-10-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenyldec-9-en-3-yl] acetate?
The canonical SMILES for [(3R,5R,7R)-5,7-dihydroxy-10-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenyldec-9-en-3-yl] acetate is CC(=O)O[C@H](CCc1ccccc1)C[C@H](O)C[C@H](O)CC=C[C@@H]1CC=CC(=O)O1.
What is the InChIKey of [(3R,5R,7R)-5,7-dihydroxy-10-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenyldec-9-en-3-yl] acetate?
The InChIKey is COTKLINVGAXUGW-GXRSIYKFSA-N. The full InChI is InChI=1S/C23H30O6/c1-17(24)28-22(14-13-18-7-3-2-4-8-18)16-20(26)15-19(25)9-5-10-21-11-6-12-23(27)29-21/h2-8,10,12,19-22,25-26H,9,11,13-16H2,1H3/t19-,20-,21-,22-/m1/s1.
What are the key properties of [(3R,5R,7R)-5,7-dihydroxy-10-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenyldec-9-en-3-yl] acetate?
[(3R,5R,7R)-5,7-dihydroxy-10-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenyldec-9-en-3-yl] acetate has a molecular weight of 402.49 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,7R)-5,7-dihydroxy-10-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenyldec-9-en-3-yl] acetate is sourced from PubChem (CID 162991391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).