(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]-6-phenylhexan-3-one

C20H31NO3 — CID 58340626

IUPAC(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]-6-phenylhexan-3-one
SMILESCO[C@H]([C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)[C@@H]1CCCN1C
InChIInChI=1S/C20H31NO3/c1-14(19(23)16-9-6-5-7-10-16)13-18(22)15(2)20(24-4)17-11-8-12-21(17)3/h5-7,9-10,14-15,17,19-20,23H,8,11-13H2,1-4H3/t14-,15-,17-,19+,20+/m0/s1
InChIKeyKLWUKKCSDHNKCU-OUEOUJKYSA-N
MW333.47 g/mol
LogP3.06
Rot. Bonds8

About (1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]-6-phenylhexan-3-one

(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]-6-phenylhexan-3-one (PubChem CID 58340626) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is (1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]-6-phenylhexan-3-one.

Molecular Properties

Compound Name(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]-6-phenylhexan-3-one
PubChem CID58340626
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]-6-phenylhexan-3-one
SMILESCO[C@H]([C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)[C@@H]1CCCN1C
InChIInChI=1S/C20H31NO3/c1-14(19(23)16-9-6-5-7-10-16)13-18(22)15(2)20(24-4)17-11-8-12-21(17)3/h5-7,9-10,14-15,17,19-20,23H,8,11-13H2,1-4H3/t14-,15-,17-,19+,20+/m0/s1
InChIKeyKLWUKKCSDHNKCU-OUEOUJKYSA-N
XLogP3.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]-6-phenylhexan-3-one with MolForge

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Related Compounds

(1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S)-3-methoxy-4,5-dimethylhexanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one
CID 58252190
(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-4,5-dimethylheptan-1-one
CID 157129833
(2S)-2-ethyl-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 158959986
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
CID 161282450
(2S)-5-amino-N-[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide
CID 146730544
ethyl N-[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 158248032
(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxohexanamide
CID 160523982
2-methylsulfanylpropyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 147642747
2-benzhydryl-1-methylpyrrolidine
CID 71178925
3-methoxy-N-(2-methoxyethyl)-2-methyl-3-(1-methylpyrrolidin-2-yl)propanamide
CID 144871200
tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 20777964
(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide
CID 58078479

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]-6-phenylhexan-3-one?
The IUPAC name of (1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]-6-phenylhexan-3-one (CID 58340626) is (1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]-6-phenylhexan-3-one.
What is the SMILES notation for (1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]-6-phenylhexan-3-one?
The canonical SMILES for (1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]-6-phenylhexan-3-one is CO[C@H]([C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)[C@@H]1CCCN1C.
What is the InChIKey of (1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]-6-phenylhexan-3-one?
The InChIKey is KLWUKKCSDHNKCU-OUEOUJKYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-14(19(23)16-9-6-5-7-10-16)13-18(22)15(2)20(24-4)17-11-8-12-21(17)3/h5-7,9-10,14-15,17,19-20,23H,8,11-13H2,1-4H3/t14-,15-,17-,19+,20+/m0/s1.
What are the key properties of (1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]-6-phenylhexan-3-one?
(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]-6-phenylhexan-3-one has a molecular weight of 333.47 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]-6-phenylhexan-3-one is sourced from PubChem (CID 58340626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).