2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid

C21H32O10S2 — CID 59984675

IUPAC2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESO=C(O)CC1(O)CC(=O)OC(CCSCCCSCCC2CC(O)(CC(=O)O)CC(=O)O2)C1
InChIInChI=1S/C21H32O10S2/c22-16(23)10-20(28)8-14(30-18(26)12-20)2-6-32-4-1-5-33-7-3-15-9-21(29,11-17(24)25)13-19(27)31-15/h14-15,28-29H,1-13H2,(H,22,23)(H,24,25)
InChIKeyNXRUTSSRAKAIRQ-UHFFFAOYSA-N
MW508.61 g/mol
LogP1.45
Rot. Bonds14

About 2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid

2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (PubChem CID 59984675) has the molecular formula C21H32O10S2 and a molecular weight of 508.61 g/mol. Its IUPAC name is 2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
PubChem CID59984675
Molecular FormulaC21H32O10S2
Molecular Weight508.61 g/mol
Exact Mass508.14
IUPAC Name2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESO=C(O)CC1(O)CC(=O)OC(CCSCCCSCCC2CC(O)(CC(=O)O)CC(=O)O2)C1
InChIInChI=1S/C21H32O10S2/c22-16(23)10-20(28)8-14(30-18(26)12-20)2-6-32-4-1-5-33-7-3-15-9-21(29,11-17(24)25)13-19(27)31-15/h14-15,28-29H,1-13H2,(H,22,23)(H,24,25)
InChIKeyNXRUTSSRAKAIRQ-UHFFFAOYSA-N
XLogP1.45
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (CID 59984675) is 2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is O=C(O)CC1(O)CC(=O)OC(CCSCCCSCCC2CC(O)(CC(=O)O)CC(=O)O2)C1.
What is the InChIKey of 2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The InChIKey is NXRUTSSRAKAIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O10S2/c22-16(23)10-20(28)8-14(30-18(26)12-20)2-6-32-4-1-5-33-7-3-15-9-21(29,11-17(24)25)13-19(27)31-15/h14-15,28-29H,1-13H2,(H,22,23)(H,24,25).
What are the key properties of 2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid has a molecular weight of 508.61 g/mol, XLogP of 1.45, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is sourced from PubChem (CID 59984675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).