2-[(E)-3-[[(3R,4S,6R)-4,5-bis[(E)-3-(carboxymethoxy)prop-2-enoxy]-3-ethyl-6-methoxyoxan-2-yl]methoxy]prop-1-enoxy]acetic acid

C24H36O14 — CID 153469187

IUPAC2-[(E)-3-[[(3R,4S,6R)-4,5-bis[(E)-3-(carboxymethoxy)prop-2-enoxy]-3-ethyl-6-methoxyoxan-2-yl]methoxy]prop-1-enoxy]acetic acid
SMILESCC[C@@H]1C(COC/C=C/OCC(=O)O)O[C@@H](OC)C(OC/C=C/OCC(=O)O)[C@H]1OC/C=C/OCC(=O)O
InChIInChI=1S/C24H36O14/c1-3-17-18(13-32-7-4-8-33-14-19(25)26)38-24(31-2)23(37-12-6-10-35-16-21(29)30)22(17)36-11-5-9-34-15-20(27)28/h4-6,8-10,17-18,22-24H,3,7,11-16H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)/b8-4+,9-5+,10-6+/t17-,18?,22+,23?,24-/m1/s1
InChIKeyNQRPXANUTUDQQH-QGISOPSSSA-N
MW548.54 g/mol
LogP1.02
Rot. Bonds21

About 2-[(E)-3-[[(3R,4S,6R)-4,5-bis[(E)-3-(carboxymethoxy)prop-2-enoxy]-3-ethyl-6-methoxyoxan-2-yl]methoxy]prop-1-enoxy]acetic acid

2-[(E)-3-[[(3R,4S,6R)-4,5-bis[(E)-3-(carboxymethoxy)prop-2-enoxy]-3-ethyl-6-methoxyoxan-2-yl]methoxy]prop-1-enoxy]acetic acid (PubChem CID 153469187) has the molecular formula C24H36O14 and a molecular weight of 548.54 g/mol. Its IUPAC name is 2-[(E)-3-[[(3R,4S,6R)-4,5-bis[(E)-3-(carboxymethoxy)prop-2-enoxy]-3-ethyl-6-methoxyoxan-2-yl]methoxy]prop-1-enoxy]acetic acid.

Molecular Properties

Compound Name2-[(E)-3-[[(3R,4S,6R)-4,5-bis[(E)-3-(carboxymethoxy)prop-2-enoxy]-3-ethyl-6-methoxyoxan-2-yl]methoxy]prop-1-enoxy]acetic acid
PubChem CID153469187
Molecular FormulaC24H36O14
Molecular Weight548.54 g/mol
Exact Mass548.21
IUPAC Name2-[(E)-3-[[(3R,4S,6R)-4,5-bis[(E)-3-(carboxymethoxy)prop-2-enoxy]-3-ethyl-6-methoxyoxan-2-yl]methoxy]prop-1-enoxy]acetic acid
SMILESCC[C@@H]1C(COC/C=C/OCC(=O)O)O[C@@H](OC)C(OC/C=C/OCC(=O)O)[C@H]1OC/C=C/OCC(=O)O
InChIInChI=1S/C24H36O14/c1-3-17-18(13-32-7-4-8-33-14-19(25)26)38-24(31-2)23(37-12-6-10-35-16-21(29)30)22(17)36-11-5-9-34-15-20(27)28/h4-6,8-10,17-18,22-24H,3,7,11-16H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)/b8-4+,9-5+,10-6+/t17-,18?,22+,23?,24-/m1/s1
InChIKeyNQRPXANUTUDQQH-QGISOPSSSA-N
XLogP1.02
TPSA185.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.54
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(E)-3-[[(3R,4S,6R)-4,5-bis[(E)-3-(carboxymethoxy)prop-2-enoxy]-3-ethyl-6-methoxyoxan-2-yl]methoxy]prop-1-enoxy]acetic acid 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

2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid
CID 59041473
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(E)-3-phenylprop-2-enoxy]methyl]oxan-3-yl] acetate
CID 102575125
2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid
CID 10676376
N-[(2S,3R,4R,5S,6R)-2-methoxy-4,5-bis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-3-yl]acetamide
CID 146018819
2-[[(2R,3S,4S,5R,6S)-2-(butoxymethyl)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid
CID 54506879
5-ethyl-6-(2-hydroxypropoxymethyl)-2-methoxyoxane-3,4-diol
CID 153475297
(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
CID 54172413
2-[2-(carboxymethoxy)ethenoxy]acetic acid
CID 91328035
2-[[3,4,5-tris(2-hydroxyethoxy)-6-methoxyoxan-2-yl]methoxy]ethanol
CID 19991269
(2R,3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-2-(prop-2-enoxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]oxyoxane
CID 10723050
(3R,4S,5R)-2-methoxy-5-(prop-2-enoxymethyl)oxolane-3,4-diol
CID 70409483
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-6-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 25193340

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[[(3R,4S,6R)-4,5-bis[(E)-3-(carboxymethoxy)prop-2-enoxy]-3-ethyl-6-methoxyoxan-2-yl]methoxy]prop-1-enoxy]acetic acid?
The IUPAC name of 2-[(E)-3-[[(3R,4S,6R)-4,5-bis[(E)-3-(carboxymethoxy)prop-2-enoxy]-3-ethyl-6-methoxyoxan-2-yl]methoxy]prop-1-enoxy]acetic acid (CID 153469187) is 2-[(E)-3-[[(3R,4S,6R)-4,5-bis[(E)-3-(carboxymethoxy)prop-2-enoxy]-3-ethyl-6-methoxyoxan-2-yl]methoxy]prop-1-enoxy]acetic acid.
What is the SMILES notation for 2-[(E)-3-[[(3R,4S,6R)-4,5-bis[(E)-3-(carboxymethoxy)prop-2-enoxy]-3-ethyl-6-methoxyoxan-2-yl]methoxy]prop-1-enoxy]acetic acid?
The canonical SMILES for 2-[(E)-3-[[(3R,4S,6R)-4,5-bis[(E)-3-(carboxymethoxy)prop-2-enoxy]-3-ethyl-6-methoxyoxan-2-yl]methoxy]prop-1-enoxy]acetic acid is CC[C@@H]1C(COC/C=C/OCC(=O)O)O[C@@H](OC)C(OC/C=C/OCC(=O)O)[C@H]1OC/C=C/OCC(=O)O.
What is the InChIKey of 2-[(E)-3-[[(3R,4S,6R)-4,5-bis[(E)-3-(carboxymethoxy)prop-2-enoxy]-3-ethyl-6-methoxyoxan-2-yl]methoxy]prop-1-enoxy]acetic acid?
The InChIKey is NQRPXANUTUDQQH-QGISOPSSSA-N. The full InChI is InChI=1S/C24H36O14/c1-3-17-18(13-32-7-4-8-33-14-19(25)26)38-24(31-2)23(37-12-6-10-35-16-21(29)30)22(17)36-11-5-9-34-15-20(27)28/h4-6,8-10,17-18,22-24H,3,7,11-16H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)/b8-4+,9-5+,10-6+/t17-,18?,22+,23?,24-/m1/s1.
What are the key properties of 2-[(E)-3-[[(3R,4S,6R)-4,5-bis[(E)-3-(carboxymethoxy)prop-2-enoxy]-3-ethyl-6-methoxyoxan-2-yl]methoxy]prop-1-enoxy]acetic acid?
2-[(E)-3-[[(3R,4S,6R)-4,5-bis[(E)-3-(carboxymethoxy)prop-2-enoxy]-3-ethyl-6-methoxyoxan-2-yl]methoxy]prop-1-enoxy]acetic acid has a molecular weight of 548.54 g/mol, XLogP of 1.02, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[[(3R,4S,6R)-4,5-bis[(E)-3-(carboxymethoxy)prop-2-enoxy]-3-ethyl-6-methoxyoxan-2-yl]methoxy]prop-1-enoxy]acetic acid is sourced from PubChem (CID 153469187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).