ethoxyethane;2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde

C17H26O8 — CID 129138356

IUPACethoxyethane;2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
SMILESCCOCC.O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H16O7.C4H10O/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13;1-3-5-4-2/h1-5,9-13,15-18H,6H2;3-4H2,1-2H3/t9-,10-,11+,12-,13-;/m1./s1
InChIKeyGUGUZEVTRLVENQ-ADMBVFOFSA-N
MW358.39 g/mol
LogP-0.28
Rot. Bonds6

About ethoxyethane;2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde

ethoxyethane;2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde (PubChem CID 129138356) has the molecular formula C17H26O8 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethoxyethane;2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde.

Molecular Properties

Compound Nameethoxyethane;2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
PubChem CID129138356
Molecular FormulaC17H26O8
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Nameethoxyethane;2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
SMILESCCOCC.O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H16O7.C4H10O/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13;1-3-5-4-2/h1-5,9-13,15-18H,6H2;3-4H2,1-2H3/t9-,10-,11+,12-,13-;/m1./s1
InChIKeyGUGUZEVTRLVENQ-ADMBVFOFSA-N
XLogP-0.28
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethoxyethane;2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
N-[(2S,3S,4R,5R,6R)-2-(2-formylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124745106
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
3-ethoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 22841405
1-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 93286315
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
CID 21252322
(3S,4S,5S,6R)-2-(2-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68735810
(2S,3S,4R,5S,6S)-2-(2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7164150
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde?
The IUPAC name of ethoxyethane;2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde (CID 129138356) is ethoxyethane;2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde.
What is the SMILES notation for ethoxyethane;2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde?
The canonical SMILES for ethoxyethane;2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde is CCOCC.O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of ethoxyethane;2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde?
The InChIKey is GUGUZEVTRLVENQ-ADMBVFOFSA-N. The full InChI is InChI=1S/C13H16O7.C4H10O/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13;1-3-5-4-2/h1-5,9-13,15-18H,6H2;3-4H2,1-2H3/t9-,10-,11+,12-,13-;/m1./s1.
What are the key properties of ethoxyethane;2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde?
ethoxyethane;2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde has a molecular weight of 358.39 g/mol, XLogP of -0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde is sourced from PubChem (CID 129138356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).