4-(hydroxymethyl)-2,6-bis(sulfanylmethyl)-4-[3-(3-sulfanylpropanoylsulfanyl)propanoyloxymethyl]heptanedioic acid

C17H28O8S4 — CID 154018740

IUPAC4-(hydroxymethyl)-2,6-bis(sulfanylmethyl)-4-[3-(3-sulfanylpropanoylsulfanyl)propanoyloxymethyl]heptanedioic acid
SMILESO=C(CCSC(=O)CCS)OCC(CO)(CC(CS)C(=O)O)CC(CS)C(=O)O
InChIInChI=1S/C17H28O8S4/c18-9-17(5-11(7-27)15(21)22,6-12(8-28)16(23)24)10-25-13(19)2-4-29-14(20)1-3-26/h11-12,18,26-28H,1-10H2,(H,21,22)(H,23,24)
InChIKeyMWBLOUZZGSLZOH-UHFFFAOYSA-N
MW488.67 g/mol
LogP1.52
Rot. Bonds16

About 4-(hydroxymethyl)-2,6-bis(sulfanylmethyl)-4-[3-(3-sulfanylpropanoylsulfanyl)propanoyloxymethyl]heptanedioic acid

4-(hydroxymethyl)-2,6-bis(sulfanylmethyl)-4-[3-(3-sulfanylpropanoylsulfanyl)propanoyloxymethyl]heptanedioic acid (PubChem CID 154018740) has the molecular formula C17H28O8S4 and a molecular weight of 488.67 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2,6-bis(sulfanylmethyl)-4-[3-(3-sulfanylpropanoylsulfanyl)propanoyloxymethyl]heptanedioic acid.

Molecular Properties

Compound Name4-(hydroxymethyl)-2,6-bis(sulfanylmethyl)-4-[3-(3-sulfanylpropanoylsulfanyl)propanoyloxymethyl]heptanedioic acid
PubChem CID154018740
Molecular FormulaC17H28O8S4
Molecular Weight488.67 g/mol
Exact Mass488.07
IUPAC Name4-(hydroxymethyl)-2,6-bis(sulfanylmethyl)-4-[3-(3-sulfanylpropanoylsulfanyl)propanoyloxymethyl]heptanedioic acid
SMILESO=C(CCSC(=O)CCS)OCC(CO)(CC(CS)C(=O)O)CC(CS)C(=O)O
InChIInChI=1S/C17H28O8S4/c18-9-17(5-11(7-27)15(21)22,6-12(8-28)16(23)24)10-25-13(19)2-4-29-14(20)1-3-26/h11-12,18,26-28H,1-10H2,(H,21,22)(H,23,24)
InChIKeyMWBLOUZZGSLZOH-UHFFFAOYSA-N
XLogP1.52
TPSA138.20 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 51.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 173171267
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate
CID 175923168
(2S)-2-amino-3-sulfanylpropanoic acid;2,2-bis(hydroxymethyl)propane-1,3-diol
CID 157271832
[2-(hydroxymethyl)-2-(3-sulfanylpropanoyloxymethyl)-3-[3-(3-sulfanylpropanoylsulfonyl)propanoyloxy]propyl] 3-sulfanylpropanoate
CID 141246080
[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 87127692
[2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate
CID 159388284
[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate
CID 19743124
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
CID 22628743
[2-[[2,2-bis(3-sulfanylpropanoyloxymethyl)-3-[3-(3-trimethoxysilylpropylcarbamoylsulfanyl)propanoyloxy]propoxy]methyl]-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 140661206
[2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 101353625
[2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate
CID 22609176
zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 158456148

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2,6-bis(sulfanylmethyl)-4-[3-(3-sulfanylpropanoylsulfanyl)propanoyloxymethyl]heptanedioic acid?
The IUPAC name of 4-(hydroxymethyl)-2,6-bis(sulfanylmethyl)-4-[3-(3-sulfanylpropanoylsulfanyl)propanoyloxymethyl]heptanedioic acid (CID 154018740) is 4-(hydroxymethyl)-2,6-bis(sulfanylmethyl)-4-[3-(3-sulfanylpropanoylsulfanyl)propanoyloxymethyl]heptanedioic acid.
What is the SMILES notation for 4-(hydroxymethyl)-2,6-bis(sulfanylmethyl)-4-[3-(3-sulfanylpropanoylsulfanyl)propanoyloxymethyl]heptanedioic acid?
The canonical SMILES for 4-(hydroxymethyl)-2,6-bis(sulfanylmethyl)-4-[3-(3-sulfanylpropanoylsulfanyl)propanoyloxymethyl]heptanedioic acid is O=C(CCSC(=O)CCS)OCC(CO)(CC(CS)C(=O)O)CC(CS)C(=O)O.
What is the InChIKey of 4-(hydroxymethyl)-2,6-bis(sulfanylmethyl)-4-[3-(3-sulfanylpropanoylsulfanyl)propanoyloxymethyl]heptanedioic acid?
The InChIKey is MWBLOUZZGSLZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O8S4/c18-9-17(5-11(7-27)15(21)22,6-12(8-28)16(23)24)10-25-13(19)2-4-29-14(20)1-3-26/h11-12,18,26-28H,1-10H2,(H,21,22)(H,23,24).
What are the key properties of 4-(hydroxymethyl)-2,6-bis(sulfanylmethyl)-4-[3-(3-sulfanylpropanoylsulfanyl)propanoyloxymethyl]heptanedioic acid?
4-(hydroxymethyl)-2,6-bis(sulfanylmethyl)-4-[3-(3-sulfanylpropanoylsulfanyl)propanoyloxymethyl]heptanedioic acid has a molecular weight of 488.67 g/mol, XLogP of 1.52, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2,6-bis(sulfanylmethyl)-4-[3-(3-sulfanylpropanoylsulfanyl)propanoyloxymethyl]heptanedioic acid is sourced from PubChem (CID 154018740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).