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

C19H28O10S2 — CID 20633390

IUPAC2-[2-[2-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]sulfanylpropylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESO=C(O)CC1(O)CC(=O)OC(CCSCCCSC2CC(O)(CC(=O)O)CC(=O)O2)C1
InChIInChI=1S/C19H28O10S2/c20-13(21)7-18(26)6-12(28-15(24)9-18)2-5-30-3-1-4-31-17-11-19(27,8-14(22)23)10-16(25)29-17/h12,17,26-27H,1-11H2,(H,20,21)(H,22,23)
InChIKeyGIGUGUOKSZLPMK-UHFFFAOYSA-N
MW480.56 g/mol
LogP1.01
Rot. Bonds12

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

2-[2-[2-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]sulfanylpropylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (PubChem CID 20633390) has the molecular formula C19H28O10S2 and a molecular weight of 480.56 g/mol. Its IUPAC name is 2-[2-[2-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]sulfanylpropylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]sulfanylpropylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
PubChem CID20633390
Molecular FormulaC19H28O10S2
Molecular Weight480.56 g/mol
Exact Mass480.11
IUPAC Name2-[2-[2-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]sulfanylpropylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESO=C(O)CC1(O)CC(=O)OC(CCSCCCSC2CC(O)(CC(=O)O)CC(=O)O2)C1
InChIInChI=1S/C19H28O10S2/c20-13(21)7-18(26)6-12(28-15(24)9-18)2-5-30-3-1-4-31-17-11-19(27,8-14(22)23)10-16(25)29-17/h12,17,26-27H,1-11H2,(H,20,21)(H,22,23)
InChIKeyGIGUGUOKSZLPMK-UHFFFAOYSA-N
XLogP1.01
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 51.01
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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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-[2-[2-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 20633388
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-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]sulfanylpropylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]sulfanylpropylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (CID 20633390) is 2-[2-[2-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]sulfanylpropylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]sulfanylpropylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]sulfanylpropylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is O=C(O)CC1(O)CC(=O)OC(CCSCCCSC2CC(O)(CC(=O)O)CC(=O)O2)C1.
What is the InChIKey of 2-[2-[2-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]sulfanylpropylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The InChIKey is GIGUGUOKSZLPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O10S2/c20-13(21)7-18(26)6-12(28-15(24)9-18)2-5-30-3-1-4-31-17-11-19(27,8-14(22)23)10-16(25)29-17/h12,17,26-27H,1-11H2,(H,20,21)(H,22,23).
What are the key properties of 2-[2-[2-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]sulfanylpropylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
2-[2-[2-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]sulfanylpropylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid has a molecular weight of 480.56 g/mol, XLogP of 1.01, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]sulfanylpropylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is sourced from PubChem (CID 20633390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).