(5S,6S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,6-dimethylheptan-3-one

C17H26O4 — CID 101412601

IUPAC(5S,6S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,6-dimethylheptan-3-one
SMILESCOc1ccc(COC[C@H](C)[C@@H](O)CC(=O)C(C)C)cc1
InChIInChI=1S/C17H26O4/c1-12(2)16(18)9-17(19)13(3)10-21-11-14-5-7-15(20-4)8-6-14/h5-8,12-13,17,19H,9-11H2,1-4H3/t13-,17-/m0/s1
InChIKeyOMZIKTUABZBDKJ-GUYCJALGSA-N
MW294.39 g/mol
LogP2.82
Rot. Bonds9

About (5S,6S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,6-dimethylheptan-3-one

(5S,6S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,6-dimethylheptan-3-one (PubChem CID 101412601) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (5S,6S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,6-dimethylheptan-3-one.

Molecular Properties

Compound Name(5S,6S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,6-dimethylheptan-3-one
PubChem CID101412601
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(5S,6S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,6-dimethylheptan-3-one
SMILESCOc1ccc(COC[C@H](C)[C@@H](O)CC(=O)C(C)C)cc1
InChIInChI=1S/C17H26O4/c1-12(2)16(18)9-17(19)13(3)10-21-11-14-5-7-15(20-4)8-6-14/h5-8,12-13,17,19H,9-11H2,1-4H3/t13-,17-/m0/s1
InChIKeyOMZIKTUABZBDKJ-GUYCJALGSA-N
XLogP2.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanoate
CID 11278776
1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-one
CID 58822506
(2R,3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 10491992
methyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate
CID 10063989
methyl (3R)-3-[(4-methoxyphenyl)methoxy]butanoate
CID 10799944
(2R)-1-[(4-methoxyphenyl)methoxy]-2-methylhexan-3-one
CID 101074117
(3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol
CID 90293150
(2R,3S,4S)-3-hydroxy-N-methoxy-5-[(4-methoxyphenyl)methoxy]-N,2,4-trimethylpentanamide
CID 11141931
(2R,3S)-2-amino-4-[(4-methoxyphenyl)methoxy]-3-methylbutan-1-ol
CID 10857567
[(2R,3R,4R,5R)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-yl] propanoate
CID 71726345
(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one
CID 10860440
(2R,4R,5R)-5,8-dihydroxy-1-[(4-methoxyphenyl)methoxy]-2,4-dimethyloctan-3-one
CID 101074120

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,6-dimethylheptan-3-one?
The IUPAC name of (5S,6S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,6-dimethylheptan-3-one (CID 101412601) is (5S,6S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,6-dimethylheptan-3-one.
What is the SMILES notation for (5S,6S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,6-dimethylheptan-3-one?
The canonical SMILES for (5S,6S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,6-dimethylheptan-3-one is COc1ccc(COC[C@H](C)[C@@H](O)CC(=O)C(C)C)cc1.
What is the InChIKey of (5S,6S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,6-dimethylheptan-3-one?
The InChIKey is OMZIKTUABZBDKJ-GUYCJALGSA-N. The full InChI is InChI=1S/C17H26O4/c1-12(2)16(18)9-17(19)13(3)10-21-11-14-5-7-15(20-4)8-6-14/h5-8,12-13,17,19H,9-11H2,1-4H3/t13-,17-/m0/s1.
What are the key properties of (5S,6S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,6-dimethylheptan-3-one?
(5S,6S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,6-dimethylheptan-3-one has a molecular weight of 294.39 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,6-dimethylheptan-3-one is sourced from PubChem (CID 101412601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).