(3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol

C17H28O4 — CID 90293150

IUPAC(3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol
SMILESCOc1ccc(COCC(O)[C@@H](C)[C@H](C)C(C)CO)cc1
InChIInChI=1S/C17H28O4/c1-12(9-18)13(2)14(3)17(19)11-21-10-15-5-7-16(20-4)8-6-15/h5-8,12-14,17-19H,9-11H2,1-4H3/t12?,13-,14+,17?/m1/s1
InChIKeyDPRJZTIRVOKUJZ-DLOXAQCQSA-N
MW296.41 g/mol
LogP2.47
Rot. Bonds9

About (3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol

(3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol (PubChem CID 90293150) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol.

Molecular Properties

Compound Name(3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol
PubChem CID90293150
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol
SMILESCOc1ccc(COCC(O)[C@@H](C)[C@H](C)C(C)CO)cc1
InChIInChI=1S/C17H28O4/c1-12(9-18)13(2)14(3)17(19)11-21-10-15-5-7-16(20-4)8-6-15/h5-8,12-14,17-19H,9-11H2,1-4H3/t12?,13-,14+,17?/m1/s1
InChIKeyDPRJZTIRVOKUJZ-DLOXAQCQSA-N
XLogP2.47
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,4S)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-methylpentane-1,4-diol
CID 11695341
(2R,3S)-2-amino-4-[(4-methoxyphenyl)methoxy]-3-methylbutan-1-ol
CID 10857567
(4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol
CID 11747474
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
(2R,4S)-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylheptan-1-ol
CID 71079760
4-[(4-methoxyphenyl)methoxy]butane-1,3-diol
CID 44629983
(2R,3S)-1-[(4-methoxyphenyl)methoxy]-4-(naphthalen-2-ylmethoxy)butane-2,3-diol
CID 100966821
(5S,6S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,6-dimethylheptan-3-one
CID 101412601
(2R,3S)-4-[(4-methoxyphenyl)methoxy]-3-[(4-methylphenyl)methoxy]butane-1,2-diol
CID 140633173
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
(E,4R)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpent-2-en-1-ol
CID 11010385
(2R,3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 10491992

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol?
The IUPAC name of (3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol (CID 90293150) is (3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol.
What is the SMILES notation for (3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol?
The canonical SMILES for (3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol is COc1ccc(COCC(O)[C@@H](C)[C@H](C)C(C)CO)cc1.
What is the InChIKey of (3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol?
The InChIKey is DPRJZTIRVOKUJZ-DLOXAQCQSA-N. The full InChI is InChI=1S/C17H28O4/c1-12(9-18)13(2)14(3)17(19)11-21-10-15-5-7-16(20-4)8-6-15/h5-8,12-14,17-19H,9-11H2,1-4H3/t12?,13-,14+,17?/m1/s1.
What are the key properties of (3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol?
(3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol has a molecular weight of 296.41 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol is sourced from PubChem (CID 90293150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).