(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol

C22H30O6 — CID 10894444

IUPAC(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
SMILESCOc1ccc(COCC[C@H](O)[C@@H](O)CCOCc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H30O6/c1-25-19-7-3-17(4-8-19)15-27-13-11-21(23)22(24)12-14-28-16-18-5-9-20(26-2)10-6-18/h3-10,21-24H,11-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyPFZDCWTVAAXWMG-VXKWHMMOSA-N
MW390.48 g/mol
LogP2.94
Rot. Bonds13

About (3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol

(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol (PubChem CID 10894444) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is (3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
PubChem CID10894444
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
SMILESCOc1ccc(COCC[C@H](O)[C@@H](O)CCOCc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H30O6/c1-25-19-7-3-17(4-8-19)15-27-13-11-21(23)22(24)12-14-28-16-18-5-9-20(26-2)10-6-18/h3-10,21-24H,11-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyPFZDCWTVAAXWMG-VXKWHMMOSA-N
XLogP2.94
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
(2R)-4-[(4-methoxyphenyl)methoxy]butane-1,2-diol
CID 44629947
(3S)-5-[(4-methoxyphenyl)methoxy]pent-1-yn-3-ol
CID 10878674
(3S,4S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 11471994
(3R)-1-[(4-methoxyphenyl)methoxy]hex-5-yn-3-ol
CID 11042667
(3S)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 46900175
(3S)-1-[(4-methoxyphenyl)methoxy]-5-phenylpentan-3-ol
CID 20758158
(3S)-1-[(4-methoxyphenyl)methoxy]hexa-4,5-dien-3-ol
CID 11770384
1-(3-isocyanobutoxymethyl)-4-methoxybenzene
CID 86075538
methyl 3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylidenepentanoate
CID 11550899
(1R,2S,3R)-1-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-1-phenylpentane-2,3-diol
CID 54598131
5-[(4-methoxyphenyl)methoxy]-2-[3-[(4-methoxyphenyl)methoxy]propyl]pentan-1-ol
CID 11025823

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol?
The IUPAC name of (3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol (CID 10894444) is (3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol.
What is the SMILES notation for (3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol?
The canonical SMILES for (3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol is COc1ccc(COCC[C@H](O)[C@@H](O)CCOCc2ccc(OC)cc2)cc1.
What is the InChIKey of (3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol?
The InChIKey is PFZDCWTVAAXWMG-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H30O6/c1-25-19-7-3-17(4-8-19)15-27-13-11-21(23)22(24)12-14-28-16-18-5-9-20(26-2)10-6-18/h3-10,21-24H,11-16H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of (3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol?
(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol has a molecular weight of 390.48 g/mol, XLogP of 2.94, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol is sourced from PubChem (CID 10894444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).