2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid

C31H62O21S10 — CID 10748695

IUPAC2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid
SMILESO=S(=O)(O)CCSCCCOC[C@H]1O[C@H](OCCCSCCS(=O)(=O)O)[C@H](OCCCSCCS(=O)(=O)O)[C@@H](OCCCSCCS(=O)(=O)O)[C@@H]1OCCCSCCS(=O)(=O)O
InChIInChI=1S/C31H62O21S10/c32-58(33,34)21-16-53-11-1-6-47-26-27-28(48-7-2-12-54-17-22-59(35,36)37)29(49-8-3-13-55-18-23-60(38,39)40)30(50-9-4-14-56-19-24-61(41,42)43)31(52-27)51-10-5-15-57-20-25-62(44,45)46/h27-31H,1-26H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)/t27-,28-,29+,30-,31+/m1/s1
InChIKeyJITNTPZQDZKBNJ-SAEUYMBFSA-N
MW1091.49 g/mol
LogP1.96
Rot. Bonds41

About 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid

2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid (PubChem CID 10748695) has the molecular formula C31H62O21S10 and a molecular weight of 1091.49 g/mol. Its IUPAC name is 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid
PubChem CID10748695
Molecular FormulaC31H62O21S10
Molecular Weight1091.49 g/mol
Exact Mass1090.10
IUPAC Name2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid
SMILESO=S(=O)(O)CCSCCCOC[C@H]1O[C@H](OCCCSCCS(=O)(=O)O)[C@H](OCCCSCCS(=O)(=O)O)[C@@H](OCCCSCCS(=O)(=O)O)[C@@H]1OCCCSCCS(=O)(=O)O
InChIInChI=1S/C31H62O21S10/c32-58(33,34)21-16-53-11-1-6-47-26-27-28(48-7-2-12-54-17-22-59(35,36)37)29(49-8-3-13-55-18-23-60(38,39)40)30(50-9-4-14-56-19-24-61(41,42)43)31(52-27)51-10-5-15-57-20-25-62(44,45)46/h27-31H,1-26H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)/t27-,28-,29+,30-,31+/m1/s1
InChIKeyJITNTPZQDZKBNJ-SAEUYMBFSA-N
XLogP1.96
TPSA327.23 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds41
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.49
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid with MolForge

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Related Compounds

2-[3-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5S)-3,4-bis[3-(2-sulfoethylsulfanyl)propoxy]-2,5-bis[3-(2-sulfoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid
CID 10582438
2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid
CID 10676376
2-(3-ethoxypropylsulfanyl)ethanesulfonic acid
CID 118248625
2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrakis(2-hydroxyethoxy)oxan-2-yl]methoxy]ethanol
CID 126968510
1-[2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]ethylsulfanyl]propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 11815263
dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate
CID 71199347
3-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tris(3-hydroxypropoxy)oxan-2-yl]methoxy]propan-1-ol
CID 132555534
N-sulfanyl-4-[3,4,5-tris(4-methoxybutoxy)-6-(4-methoxybutoxymethyl)oxan-2-yl]oxybutanamide
CID 58658289
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
4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]butane-1-sulfonic acid
CID 155641941
(2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-3-ol
CID 10877019
2-[[3,4,5-tris(2-hydroxyethoxy)-6-methoxyoxan-2-yl]methoxy]ethanol
CID 19991269

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid?
The IUPAC name of 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) is 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid.
What is the SMILES notation for 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid?
The canonical SMILES for 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid is O=S(=O)(O)CCSCCCOC[C@H]1O[C@H](OCCCSCCS(=O)(=O)O)[C@H](OCCCSCCS(=O)(=O)O)[C@@H](OCCCSCCS(=O)(=O)O)[C@@H]1OCCCSCCS(=O)(=O)O.
What is the InChIKey of 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid?
The InChIKey is JITNTPZQDZKBNJ-SAEUYMBFSA-N. The full InChI is InChI=1S/C31H62O21S10/c32-58(33,34)21-16-53-11-1-6-47-26-27-28(48-7-2-12-54-17-22-59(35,36)37)29(49-8-3-13-55-18-23-60(38,39)40)30(50-9-4-14-56-19-24-61(41,42)43)31(52-27)51-10-5-15-57-20-25-62(44,45)46/h27-31H,1-26H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)/t27-,28-,29+,30-,31+/m1/s1.
What are the key properties of 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid?
2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid has a molecular weight of 1091.49 g/mol, XLogP of 1.96, 41 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid is sourced from PubChem (CID 10748695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).