2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid

C27H46O14S4 — CID 10676376

IUPAC2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid
SMILESCO[C@H]1O[C@H](COCCCSCC(=O)O)[C@@H](OCCCSCC(=O)O)[C@H](OCCCSCC(=O)O)[C@H]1OCCCSCC(=O)O
InChIInChI=1S/C27H46O14S4/c1-36-27-26(40-9-5-13-45-18-23(34)35)25(39-8-4-12-44-17-22(32)33)24(38-7-3-11-43-16-21(30)31)19(41-27)14-37-6-2-10-42-15-20(28)29/h19,24-27H,2-18H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)/t19-,24-,25+,26-,27+/m1/s1
InChIKeyNSYYSOMQXGIQTK-IWNCDSNRSA-N
MW722.92 g/mol
LogP2.36
Rot. Bonds30

About 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid

2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid (PubChem CID 10676376) has the molecular formula C27H46O14S4 and a molecular weight of 722.92 g/mol. Its IUPAC name is 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid
PubChem CID10676376
Molecular FormulaC27H46O14S4
Molecular Weight722.92 g/mol
Exact Mass722.18
IUPAC Name2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid
SMILESCO[C@H]1O[C@H](COCCCSCC(=O)O)[C@@H](OCCCSCC(=O)O)[C@H](OCCCSCC(=O)O)[C@H]1OCCCSCC(=O)O
InChIInChI=1S/C27H46O14S4/c1-36-27-26(40-9-5-13-45-18-23(34)35)25(39-8-4-12-44-17-22(32)33)24(38-7-3-11-43-16-21(30)31)19(41-27)14-37-6-2-10-42-15-20(28)29/h19,24-27H,2-18H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)/t19-,24-,25+,26-,27+/m1/s1
InChIKeyNSYYSOMQXGIQTK-IWNCDSNRSA-N
XLogP2.36
TPSA204.58 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.92
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[3,4,5-tris(2-hydroxyethoxy)-6-methoxyoxan-2-yl]methoxy]ethanol
CID 19991269
2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid
CID 10748695
(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695
N-sulfanyl-4-[3,4,5-tris(4-methoxybutoxy)-6-(4-methoxybutoxymethyl)oxan-2-yl]oxybutanamide
CID 58658289
(2R,3S,4R,5S)-3-butoxy-2-(butoxymethyl)-5-methoxy-4-methyloxolane
CID 71048290
dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate
CID 71199347
1-[3-[2-[[(2R,3S,4S,5R,6S)-3,4,5-tris[2-[3-(2,5-dioxopyrrol-1-yl)propylsulfanyl]ethoxy]-6-ethoxyoxan-2-yl]methoxy]ethylsulfanyl]propyl]pyrrole-2,5-dione
CID 87663615
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
[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate
CID 91723132
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
[(3R,4S,5R,6R)-3,4,5-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-6-[3-(1,3-dioxoisoindol-2-yl)propoxymethyl]oxan-2-yl] acetate
CID 91434231
2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrakis(2-hydroxyethoxy)oxan-2-yl]methoxy]ethanol
CID 126968510

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid?
The IUPAC name of 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid (CID 10676376) is 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid.
What is the SMILES notation for 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid?
The canonical SMILES for 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid is CO[C@H]1O[C@H](COCCCSCC(=O)O)[C@@H](OCCCSCC(=O)O)[C@H](OCCCSCC(=O)O)[C@H]1OCCCSCC(=O)O.
What is the InChIKey of 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid?
The InChIKey is NSYYSOMQXGIQTK-IWNCDSNRSA-N. The full InChI is InChI=1S/C27H46O14S4/c1-36-27-26(40-9-5-13-45-18-23(34)35)25(39-8-4-12-44-17-22(32)33)24(38-7-3-11-43-16-21(30)31)19(41-27)14-37-6-2-10-42-15-20(28)29/h19,24-27H,2-18H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)/t19-,24-,25+,26-,27+/m1/s1.
What are the key properties of 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid?
2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid has a molecular weight of 722.92 g/mol, XLogP of 2.36, 30 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid is sourced from PubChem (CID 10676376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).