(2S,3R,4R,6R,7R)-3,7-dihydroxy-4,6-dimethyl-2-phenylnonan-5-one

C17H26O3 — CID 15891028

IUPAC(2S,3R,4R,6R,7R)-3,7-dihydroxy-4,6-dimethyl-2-phenylnonan-5-one
SMILESCC[C@@H](O)[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@@H](C)c1ccccc1
InChIInChI=1S/C17H26O3/c1-5-15(18)12(3)17(20)13(4)16(19)11(2)14-9-7-6-8-10-14/h6-13,15-16,18-19H,5H2,1-4H3/t11-,12+,13+,15+,16+/m0/s1
InChIKeyWGEMRRJFKKHXGY-YAYDYNKSSA-N
MW278.39 g/mol
LogP2.76
Rot. Bonds7

About (2S,3R,4R,6R,7R)-3,7-dihydroxy-4,6-dimethyl-2-phenylnonan-5-one

(2S,3R,4R,6R,7R)-3,7-dihydroxy-4,6-dimethyl-2-phenylnonan-5-one (PubChem CID 15891028) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (2S,3R,4R,6R,7R)-3,7-dihydroxy-4,6-dimethyl-2-phenylnonan-5-one.

Molecular Properties

Compound Name(2S,3R,4R,6R,7R)-3,7-dihydroxy-4,6-dimethyl-2-phenylnonan-5-one
PubChem CID15891028
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(2S,3R,4R,6R,7R)-3,7-dihydroxy-4,6-dimethyl-2-phenylnonan-5-one
SMILESCC[C@@H](O)[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@@H](C)c1ccccc1
InChIInChI=1S/C17H26O3/c1-5-15(18)12(3)17(20)13(4)16(19)11(2)14-9-7-6-8-10-14/h6-13,15-16,18-19H,5H2,1-4H3/t11-,12+,13+,15+,16+/m0/s1
InChIKeyWGEMRRJFKKHXGY-YAYDYNKSSA-N
XLogP2.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3R,4R,6R,7R)-3,7-dihydroxy-4,6-dimethyl-2-phenylnonan-5-one with MolForge

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Related Compounds

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CID 100922135
ethyl 2-amino-3-hydroxy-4-phenylpentanoate
CID 66205533
2-fluoro-3-hydroxy-4-phenylpentanoic acid
CID 79366366
(4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid
CID 10036404
oxalic acid;1-phenylpropylbenzene
CID 67824543
2-methyl-3-phenylbutanoic acid
CID 29759
3-ethyl-4-phenylpentanoic acid
CID 57075927
2-deuterio-N,N-diethyl-3-hydroxy-2-methyl-4-phenylpentanamide
CID 101250349
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
acetic acid;2-phenylpropane-1,1-diol
CID 57375719
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6R,7R)-3,7-dihydroxy-4,6-dimethyl-2-phenylnonan-5-one?
The IUPAC name of (2S,3R,4R,6R,7R)-3,7-dihydroxy-4,6-dimethyl-2-phenylnonan-5-one (CID 15891028) is (2S,3R,4R,6R,7R)-3,7-dihydroxy-4,6-dimethyl-2-phenylnonan-5-one.
What is the SMILES notation for (2S,3R,4R,6R,7R)-3,7-dihydroxy-4,6-dimethyl-2-phenylnonan-5-one?
The canonical SMILES for (2S,3R,4R,6R,7R)-3,7-dihydroxy-4,6-dimethyl-2-phenylnonan-5-one is CC[C@@H](O)[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@@H](C)c1ccccc1.
What is the InChIKey of (2S,3R,4R,6R,7R)-3,7-dihydroxy-4,6-dimethyl-2-phenylnonan-5-one?
The InChIKey is WGEMRRJFKKHXGY-YAYDYNKSSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-15(18)12(3)17(20)13(4)16(19)11(2)14-9-7-6-8-10-14/h6-13,15-16,18-19H,5H2,1-4H3/t11-,12+,13+,15+,16+/m0/s1.
What are the key properties of (2S,3R,4R,6R,7R)-3,7-dihydroxy-4,6-dimethyl-2-phenylnonan-5-one?
(2S,3R,4R,6R,7R)-3,7-dihydroxy-4,6-dimethyl-2-phenylnonan-5-one has a molecular weight of 278.39 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,6R,7R)-3,7-dihydroxy-4,6-dimethyl-2-phenylnonan-5-one is sourced from PubChem (CID 15891028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).