2-[4-(3-ethoxyprop-1-enyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C18H26O8 — CID 162872940

IUPAC2-[4-(3-ethoxyprop-1-enyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOCC=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1
InChIInChI=1S/C18H26O8/c1-3-24-8-4-5-11-6-7-12(13(9-11)23-2)25-18-17(22)16(21)15(20)14(10-19)26-18/h4-7,9,14-22H,3,8,10H2,1-2H3
InChIKeyKLLBPHKQGRRWIY-UHFFFAOYSA-N
MW370.40 g/mol
LogP-0.08
Rot. Bonds8

About 2-[4-(3-ethoxyprop-1-enyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-(3-ethoxyprop-1-enyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162872940) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is 2-[4-(3-ethoxyprop-1-enyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-(3-ethoxyprop-1-enyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162872940
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name2-[4-(3-ethoxyprop-1-enyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOCC=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1
InChIInChI=1S/C18H26O8/c1-3-24-8-4-5-11-6-7-12(13(9-11)23-2)25-18-17(22)16(21)15(20)14(10-19)26-18/h4-7,9,14-22H,3,8,10H2,1-2H3
InChIKeyKLLBPHKQGRRWIY-UHFFFAOYSA-N
XLogP-0.08
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-6-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]oxane-3,4,5-triol
CID 162866219
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 10427460
(2R,3R,4S,5S,6R)-2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162858482
(2S,3R,4S,5S,6R)-2-[5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45033634
(E)-3-[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal
CID 25245998
ethyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162884525
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 87271234
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 6452133
3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 91581260
3-[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 163045196
2-[4-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]ethyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162965313
2-[3-[4-[1,3-dihydroxy-1-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163045942

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethoxyprop-1-enyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-(3-ethoxyprop-1-enyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162872940) is 2-[4-(3-ethoxyprop-1-enyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-(3-ethoxyprop-1-enyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-(3-ethoxyprop-1-enyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOCC=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1.
What is the InChIKey of 2-[4-(3-ethoxyprop-1-enyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KLLBPHKQGRRWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O8/c1-3-24-8-4-5-11-6-7-12(13(9-11)23-2)25-18-17(22)16(21)15(20)14(10-19)26-18/h4-7,9,14-22H,3,8,10H2,1-2H3.
What are the key properties of 2-[4-(3-ethoxyprop-1-enyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-(3-ethoxyprop-1-enyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 370.40 g/mol, XLogP of -0.08, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethoxyprop-1-enyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162872940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).