2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol

C14H20O8 — CID 69086659

IUPAC2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
SMILESCOc1cc(CO)ccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C14H20O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-4,10-19H,5-6H2,1H3
InChIKeySIMPNXWTAVEOTO-UHFFFAOYSA-N
MW316.31 g/mol
LogP-1.63
Rot. Bonds5

About 2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol (PubChem CID 69086659) has the molecular formula C14H20O8 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
PubChem CID69086659
Molecular FormulaC14H20O8
Molecular Weight316.31 g/mol
Exact Mass316.12
IUPAC Name2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
SMILESCOc1cc(CO)ccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C14H20O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-4,10-19H,5-6H2,1H3
InChIKeySIMPNXWTAVEOTO-UHFFFAOYSA-N
XLogP-1.63
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 5-1.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-propylphenoxy)oxane-3,4,5-triol
CID 46186820
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-2-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 98277435
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
(3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11695369
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-2-propan-2-ylphenoxy]oxane-3,4,5-triol
CID 10882011
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121257699
(2S,3R,4S,5S,6R)-2-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45359589
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 100927770

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol (CID 69086659) is 2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol is COc1cc(CO)ccc1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol?
The InChIKey is SIMPNXWTAVEOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-4,10-19H,5-6H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol has a molecular weight of 316.31 g/mol, XLogP of -1.63, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 69086659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).