2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

C16H24O7 — CID 3830523

IUPAC2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCOc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C16H24O7/c1-2-3-8-21-10-4-6-11(7-5-10)22-16-15(20)14(19)13(18)12(9-17)23-16/h4-7,12-20H,2-3,8-9H2,1H3
InChIKeyNHCXMQMPGMCJOZ-UHFFFAOYSA-N
MW328.36 g/mol
LogP0.04
Rot. Bonds7

About 2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 3830523) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID3830523
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCOc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C16H24O7/c1-2-3-8-21-10-4-6-11(7-5-10)22-16-15(20)14(19)13(18)12(9-17)23-16/h4-7,12-20H,2-3,8-9H2,1H3
InChIKeyNHCXMQMPGMCJOZ-UHFFFAOYSA-N
XLogP0.04
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(4-undecoxyphenyl)phenoxy]oxane-3,4,5-triol
CID 102054405
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(4-propylphenoxy)oxane-3,4,5-triol
CID 124914124
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
1-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pentan-1-one
CID 71765866
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
CID 90002408
(2S,3R,4S,5S,6R)-2-(4-ethynylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101403350
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 3830523) is 2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCOc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1.
What is the InChIKey of 2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NHCXMQMPGMCJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O7/c1-2-3-8-21-10-4-6-11(7-5-10)22-16-15(20)14(19)13(18)12(9-17)23-16/h4-7,12-20H,2-3,8-9H2,1H3.
What are the key properties of 2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 328.36 g/mol, XLogP of 0.04, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 3830523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).