(2S,3S,5R)-5-(methoxymethoxymethyl)-3-methyl-6-(2-methylphenyl)hexane-1,2-diol

C17H28O4 — CID 151531200

IUPAC(2S,3S,5R)-5-(methoxymethoxymethyl)-3-methyl-6-(2-methylphenyl)hexane-1,2-diol
SMILESCOCOC[C@@H](Cc1ccccc1C)C[C@H](C)[C@H](O)CO
InChIInChI=1S/C17H28O4/c1-13-6-4-5-7-16(13)9-15(11-21-12-20-3)8-14(2)17(19)10-18/h4-7,14-15,17-19H,8-12H2,1-3H3/t14-,15+,17+/m0/s1
InChIKeyPWMUXGMNMIODCL-ZMSDIMECSA-N
MW296.41 g/mol
LogP2.15
Rot. Bonds10

About (2S,3S,5R)-5-(methoxymethoxymethyl)-3-methyl-6-(2-methylphenyl)hexane-1,2-diol

(2S,3S,5R)-5-(methoxymethoxymethyl)-3-methyl-6-(2-methylphenyl)hexane-1,2-diol (PubChem CID 151531200) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (2S,3S,5R)-5-(methoxymethoxymethyl)-3-methyl-6-(2-methylphenyl)hexane-1,2-diol.

Molecular Properties

Compound Name(2S,3S,5R)-5-(methoxymethoxymethyl)-3-methyl-6-(2-methylphenyl)hexane-1,2-diol
PubChem CID151531200
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(2S,3S,5R)-5-(methoxymethoxymethyl)-3-methyl-6-(2-methylphenyl)hexane-1,2-diol
SMILESCOCOC[C@@H](Cc1ccccc1C)C[C@H](C)[C@H](O)CO
InChIInChI=1S/C17H28O4/c1-13-6-4-5-7-16(13)9-15(11-21-12-20-3)8-14(2)17(19)10-18/h4-7,14-15,17-19H,8-12H2,1-3H3/t14-,15+,17+/m0/s1
InChIKeyPWMUXGMNMIODCL-ZMSDIMECSA-N
XLogP2.15
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(methoxymethyl)-3-(2-methylphenyl)-N-propan-2-ylpropan-1-amine
CID 103984383
2-(ethoxymethyl)-3-(2-methylphenyl)propan-1-amine
CID 103984194
2-[(2-methylphenyl)methyl]-3-(1-propan-2-yloxypropan-2-ylamino)propan-1-ol
CID 166179854
1-(2,6-dimethylphenyl)-4-methoxy-3-methylbutan-2-ol
CID 116502601
2-[(2,6-dichlorophenyl)methyl]-3-(2-methylphenyl)propan-1-ol
CID 66057630
2-(ethoxymethyl)-N-(2-methoxyethyl)-3-(2-methylphenyl)propan-1-amine
CID 103984660
3-ethoxy-1-(2-methylphenyl)butan-2-ol
CID 64541141
ethene;2-methyl-3-(2-methylphenyl)propan-1-ol;phenylmethanediol
CID 144861751
1,1-difluoro-3-(2-methylphenyl)propan-2-ol
CID 112699159
2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylphenyl)propan-1-ol
CID 66059093
4-ethyl-1-(2-methylphenyl)hexan-2-ol
CID 82919839
N-tert-butyl-2-(methoxymethyl)-3-(2-methylphenyl)propan-1-amine
CID 103984387

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-(methoxymethoxymethyl)-3-methyl-6-(2-methylphenyl)hexane-1,2-diol?
The IUPAC name of (2S,3S,5R)-5-(methoxymethoxymethyl)-3-methyl-6-(2-methylphenyl)hexane-1,2-diol (CID 151531200) is (2S,3S,5R)-5-(methoxymethoxymethyl)-3-methyl-6-(2-methylphenyl)hexane-1,2-diol.
What is the SMILES notation for (2S,3S,5R)-5-(methoxymethoxymethyl)-3-methyl-6-(2-methylphenyl)hexane-1,2-diol?
The canonical SMILES for (2S,3S,5R)-5-(methoxymethoxymethyl)-3-methyl-6-(2-methylphenyl)hexane-1,2-diol is COCOC[C@@H](Cc1ccccc1C)C[C@H](C)[C@H](O)CO.
What is the InChIKey of (2S,3S,5R)-5-(methoxymethoxymethyl)-3-methyl-6-(2-methylphenyl)hexane-1,2-diol?
The InChIKey is PWMUXGMNMIODCL-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H28O4/c1-13-6-4-5-7-16(13)9-15(11-21-12-20-3)8-14(2)17(19)10-18/h4-7,14-15,17-19H,8-12H2,1-3H3/t14-,15+,17+/m0/s1.
What are the key properties of (2S,3S,5R)-5-(methoxymethoxymethyl)-3-methyl-6-(2-methylphenyl)hexane-1,2-diol?
(2S,3S,5R)-5-(methoxymethoxymethyl)-3-methyl-6-(2-methylphenyl)hexane-1,2-diol has a molecular weight of 296.41 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-5-(methoxymethoxymethyl)-3-methyl-6-(2-methylphenyl)hexane-1,2-diol is sourced from PubChem (CID 151531200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).