[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone

C21H25NO6 — CID 162638332

IUPAC[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(OC)c(C(=O)N2CC[C@](O)(c3ccccc3)[C@@H](O)C2)cc1OC
InChIInChI=1S/C21H25NO6/c1-26-16-12-18(28-3)17(27-2)11-15(16)20(24)22-10-9-21(25,19(23)13-22)14-7-5-4-6-8-14/h4-8,11-12,19,23,25H,9-10,13H2,1-3H3/t19-,21-/m0/s1
InChIKeyLMXJVTWSPRATLF-FPOVZHCZSA-N
MW387.43 g/mol
LogP1.81
Rot. Bonds5

About [(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone

[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone (PubChem CID 162638332) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is [(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
PubChem CID162638332
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(OC)c(C(=O)N2CC[C@](O)(c3ccccc3)[C@@H](O)C2)cc1OC
InChIInChI=1S/C21H25NO6/c1-26-16-12-18(28-3)17(27-2)11-15(16)20(24)22-10-9-21(25,19(23)13-22)14-7-5-4-6-8-14/h4-8,11-12,19,23,25H,9-10,13H2,1-3H3/t19-,21-/m0/s1
InChIKeyLMXJVTWSPRATLF-FPOVZHCZSA-N
XLogP1.81
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone (CID 162638332) is [(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone is COc1cc(OC)c(C(=O)N2CC[C@](O)(c3ccccc3)[C@@H](O)C2)cc1OC.
What is the InChIKey of [(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone?
The InChIKey is LMXJVTWSPRATLF-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H25NO6/c1-26-16-12-18(28-3)17(27-2)11-15(16)20(24)22-10-9-21(25,19(23)13-22)14-7-5-4-6-8-14/h4-8,11-12,19,23,25H,9-10,13H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of [(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone?
[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone has a molecular weight of 387.43 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 162638332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).