(3S,4R,5R)-3-(dimethylamino)-4,6-dihydroxy-5-methyl-6-phenylhexan-2-one

C15H23NO3 — CID 71016776

IUPAC(3S,4R,5R)-3-(dimethylamino)-4,6-dihydroxy-5-methyl-6-phenylhexan-2-one
SMILESCC(=O)[C@H]([C@H](O)[C@H](C)C(O)c1ccccc1)N(C)C
InChIInChI=1S/C15H23NO3/c1-10(14(18)12-8-6-5-7-9-12)15(19)13(11(2)17)16(3)4/h5-10,13-15,18-19H,1-4H3/t10-,13-,14?,15-/m1/s1
InChIKeyNCVLDNVHMJYIAY-MOOIOBOBSA-N
MW265.35 g/mol
LogP1.24
Rot. Bonds6

About (3S,4R,5R)-3-(dimethylamino)-4,6-dihydroxy-5-methyl-6-phenylhexan-2-one

(3S,4R,5R)-3-(dimethylamino)-4,6-dihydroxy-5-methyl-6-phenylhexan-2-one (PubChem CID 71016776) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (3S,4R,5R)-3-(dimethylamino)-4,6-dihydroxy-5-methyl-6-phenylhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-(dimethylamino)-4,6-dihydroxy-5-methyl-6-phenylhexan-2-one
PubChem CID71016776
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(3S,4R,5R)-3-(dimethylamino)-4,6-dihydroxy-5-methyl-6-phenylhexan-2-one
SMILESCC(=O)[C@H]([C@H](O)[C@H](C)C(O)c1ccccc1)N(C)C
InChIInChI=1S/C15H23NO3/c1-10(14(18)12-8-6-5-7-9-12)15(19)13(11(2)17)16(3)4/h5-10,13-15,18-19H,1-4H3/t10-,13-,14?,15-/m1/s1
InChIKeyNCVLDNVHMJYIAY-MOOIOBOBSA-N
XLogP1.24
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S)-2-(dimethylamino)-1-hydroxy-1-phenylpentan-3-one
CID 71241359
ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate
CID 101157464
(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
CID 101138777
(1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol
CID 71349785
(1S,2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 3041454
(2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 163285620
(2S,3R,4R)-4-hydroxy-2,3-dimethyl-4-phenyl-N,N-di(propan-2-yl)butanamide
CID 102092739
tert-butyl 2-(dimethylamino)-3-hydroxy-3-phenylpropanoate
CID 24977280
(2R)-3-chloro-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride
CID 140970923
(2S,3R,4S)-2,3,4-trihydroxy-N,N-dimethyl-4-phenylbutanamide
CID 134855963
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11138684
1-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]propan-2-one
CID 85280198

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-(dimethylamino)-4,6-dihydroxy-5-methyl-6-phenylhexan-2-one?
The IUPAC name of (3S,4R,5R)-3-(dimethylamino)-4,6-dihydroxy-5-methyl-6-phenylhexan-2-one (CID 71016776) is (3S,4R,5R)-3-(dimethylamino)-4,6-dihydroxy-5-methyl-6-phenylhexan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-(dimethylamino)-4,6-dihydroxy-5-methyl-6-phenylhexan-2-one?
The canonical SMILES for (3S,4R,5R)-3-(dimethylamino)-4,6-dihydroxy-5-methyl-6-phenylhexan-2-one is CC(=O)[C@H]([C@H](O)[C@H](C)C(O)c1ccccc1)N(C)C.
What is the InChIKey of (3S,4R,5R)-3-(dimethylamino)-4,6-dihydroxy-5-methyl-6-phenylhexan-2-one?
The InChIKey is NCVLDNVHMJYIAY-MOOIOBOBSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10(14(18)12-8-6-5-7-9-12)15(19)13(11(2)17)16(3)4/h5-10,13-15,18-19H,1-4H3/t10-,13-,14?,15-/m1/s1.
What are the key properties of (3S,4R,5R)-3-(dimethylamino)-4,6-dihydroxy-5-methyl-6-phenylhexan-2-one?
(3S,4R,5R)-3-(dimethylamino)-4,6-dihydroxy-5-methyl-6-phenylhexan-2-one has a molecular weight of 265.35 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-(dimethylamino)-4,6-dihydroxy-5-methyl-6-phenylhexan-2-one is sourced from PubChem (CID 71016776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).