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

C19H30O9S2 — CID 59984661

IUPAC2-[4-hydroxy-2-[2-[2-[2-[4-hydroxy-4-(hydroxymethyl)-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-6-oxooxan-4-yl]acetic acid
SMILESO=C(O)CC1(O)CC(=O)OC(CCSCCSCCC2CC(O)(CO)CC(=O)O2)C1
InChIInChI=1S/C19H30O9S2/c20-12-19(26)8-14(28-17(24)11-19)2-4-30-6-5-29-3-1-13-7-18(25,9-15(21)22)10-16(23)27-13/h13-14,20,25-26H,1-12H2,(H,21,22)
InChIKeyOPQWMJURHJCSKA-UHFFFAOYSA-N
MW466.57 g/mol
LogP0.57
Rot. Bonds12

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

2-[4-hydroxy-2-[2-[2-[2-[4-hydroxy-4-(hydroxymethyl)-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-6-oxooxan-4-yl]acetic acid (PubChem CID 59984661) has the molecular formula C19H30O9S2 and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-[4-hydroxy-2-[2-[2-[2-[4-hydroxy-4-(hydroxymethyl)-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-6-oxooxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-2-[2-[2-[2-[4-hydroxy-4-(hydroxymethyl)-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-6-oxooxan-4-yl]acetic acid
PubChem CID59984661
Molecular FormulaC19H30O9S2
Molecular Weight466.57 g/mol
Exact Mass466.13
IUPAC Name2-[4-hydroxy-2-[2-[2-[2-[4-hydroxy-4-(hydroxymethyl)-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-6-oxooxan-4-yl]acetic acid
SMILESO=C(O)CC1(O)CC(=O)OC(CCSCCSCCC2CC(O)(CO)CC(=O)O2)C1
InChIInChI=1S/C19H30O9S2/c20-12-19(26)8-14(28-17(24)11-19)2-4-30-6-5-29-3-1-13-7-18(25,9-15(21)22)10-16(23)27-13/h13-14,20,25-26H,1-12H2,(H,21,22)
InChIKeyOPQWMJURHJCSKA-UHFFFAOYSA-N
XLogP0.57
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 50.57
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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Related Compounds

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-[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-[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-[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-[1-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-3-(3-propylsulfanylpropylsulfanyl)propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 69748062
[(2R,3R,4S,5R,6S)-2-acetyl-4,5-diacetyloxy-6-acetylsulfanyl-3-hydroxyoxan-2-yl]methyl acetate
CID 87892557
[(2R,3S,4S,5R,6S)-2-acetyl-4,5-diacetyloxy-6-acetylsulfanyl-3-hydroxyoxan-2-yl]methyl acetate
CID 87892989
2-[4-Hydroxy-2-oxo-6-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxan-4-yl]acetic acid
CID 141186625

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-2-[2-[2-[2-[4-hydroxy-4-(hydroxymethyl)-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-6-oxooxan-4-yl]acetic acid?
The IUPAC name of 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) is 2-[4-hydroxy-2-[2-[2-[2-[4-hydroxy-4-(hydroxymethyl)-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-6-oxooxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-2-[2-[2-[2-[4-hydroxy-4-(hydroxymethyl)-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-6-oxooxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-2-[2-[2-[2-[4-hydroxy-4-(hydroxymethyl)-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-6-oxooxan-4-yl]acetic acid is O=C(O)CC1(O)CC(=O)OC(CCSCCSCCC2CC(O)(CO)CC(=O)O2)C1.
What is the InChIKey of 2-[4-hydroxy-2-[2-[2-[2-[4-hydroxy-4-(hydroxymethyl)-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-6-oxooxan-4-yl]acetic acid?
The InChIKey is OPQWMJURHJCSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O9S2/c20-12-19(26)8-14(28-17(24)11-19)2-4-30-6-5-29-3-1-13-7-18(25,9-15(21)22)10-16(23)27-13/h13-14,20,25-26H,1-12H2,(H,21,22).
What are the key properties of 2-[4-hydroxy-2-[2-[2-[2-[4-hydroxy-4-(hydroxymethyl)-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-6-oxooxan-4-yl]acetic acid?
2-[4-hydroxy-2-[2-[2-[2-[4-hydroxy-4-(hydroxymethyl)-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-6-oxooxan-4-yl]acetic acid has a molecular weight of 466.57 g/mol, XLogP of 0.57, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-2-[2-[2-[2-[4-hydroxy-4-(hydroxymethyl)-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-6-oxooxan-4-yl]acetic acid is sourced from PubChem (CID 59984661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).