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

C20H30O10S2 — CID 20633388

IUPAC2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESO=C(O)CC1(O)CC(=O)OC(CCSCCSCCC2CC(O)(CC(=O)O)CC(=O)O2)C1
InChIInChI=1S/C20H30O10S2/c21-15(22)9-19(27)7-13(29-17(25)11-19)1-3-31-5-6-32-4-2-14-8-20(28,10-16(23)24)12-18(26)30-14/h13-14,27-28H,1-12H2,(H,21,22)(H,23,24)
InChIKeyRCAPVIGYSKZLAV-UHFFFAOYSA-N
MW494.58 g/mol
LogP1.06
Rot. Bonds13

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

2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (PubChem CID 20633388) has the molecular formula C20H30O10S2 and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
PubChem CID20633388
Molecular FormulaC20H30O10S2
Molecular Weight494.58 g/mol
Exact Mass494.13
IUPAC Name2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESO=C(O)CC1(O)CC(=O)OC(CCSCCSCCC2CC(O)(CC(=O)O)CC(=O)O2)C1
InChIInChI=1S/C20H30O10S2/c21-15(22)9-19(27)7-13(29-17(25)11-19)1-3-31-5-6-32-4-2-14-8-20(28,10-16(23)24)12-18(26)30-14/h13-14,27-28H,1-12H2,(H,21,22)(H,23,24)
InChIKeyRCAPVIGYSKZLAV-UHFFFAOYSA-N
XLogP1.06
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]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

methyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate
CID 10903774
2-[2-[3-[3-[3-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propylsulfinyl]propylsulfinyl]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 18752679
2-[2-[2-[2-[2-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfinyl]ethylsulfinyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 18752735
2-[2-[2-[3-[2-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfinyl]propylsulfinyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 18752739
2-[2-[6-[5-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfinyl-2-methylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 18752743
2-[2-[2-[3-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]sulfanylpropylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 20633390
2-[2-[3-[3-[3-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propylsulfanyl]propylsulfanyl]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 20633392
2-[2-[6-[5-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanyl-2-methylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 22743194
2-[4-Hydroxy-2-[2-[2-[2-[4-hydroxy-4-(hydroxymethyl)-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-6-oxooxan-4-yl]acetic acid
CID 59984661
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
2-[2-[11-[4-(Carboxymethylsulfonyl)-4-hydroxy-6-oxooxan-2-yl]-4,8-dioxoundecyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 69537878
2-[2-[1-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-3-(3-propylsulfanylpropylsulfanyl)propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 69748062

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (CID 20633388) is 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is O=C(O)CC1(O)CC(=O)OC(CCSCCSCCC2CC(O)(CC(=O)O)CC(=O)O2)C1.
What is the InChIKey of 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The InChIKey is RCAPVIGYSKZLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O10S2/c21-15(22)9-19(27)7-13(29-17(25)11-19)1-3-31-5-6-32-4-2-14-8-20(28,10-16(23)24)12-18(26)30-14/h13-14,27-28H,1-12H2,(H,21,22)(H,23,24).
What are the key properties of 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid has a molecular weight of 494.58 g/mol, XLogP of 1.06, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is sourced from PubChem (CID 20633388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).