2-hydroxy-2-[2-oxo-2-[1,1,1,2,2-pentakis[(3,4-dicarboxy-3-hydroxybutanoyl)oxy]-4-oxopentan-3-yl]oxyethyl]butanedioic acid

C41H46O43 — CID 22461902

IUPAC2-hydroxy-2-[2-oxo-2-[1,1,1,2,2-pentakis[(3,4-dicarboxy-3-hydroxybutanoyl)oxy]-4-oxopentan-3-yl]oxyethyl]butanedioic acid
SMILESCC(=O)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)(OC(=O)CC(O)(CC(=O)O)C(=O)O)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)(OC(=O)CC(O)(CC(=O)O)C(=O)O)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C41H46O43/c1-14(42)27(79-21(55)8-34(73,28(61)62)2-15(43)44)40(80-22(56)9-35(74,29(63)64)3-16(45)46,81-23(57)10-36(75,30(65)66)4-17(47)48)41(82-24(58)11-37(76,31(67)68)5-18(49)50,83-25(59)12-38(77,32(69)70)6-19(51)52)84-26(60)13-39(78,33(71)72)7-20(53)54/h27,73-78H,2-13H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)
InChIKeyXOLAGSYFXPYRNU-UHFFFAOYSA-N
MW1226.78 g/mol
LogP-8.36
Rot. Bonds39

About 2-hydroxy-2-[2-oxo-2-[1,1,1,2,2-pentakis[(3,4-dicarboxy-3-hydroxybutanoyl)oxy]-4-oxopentan-3-yl]oxyethyl]butanedioic acid

2-hydroxy-2-[2-oxo-2-[1,1,1,2,2-pentakis[(3,4-dicarboxy-3-hydroxybutanoyl)oxy]-4-oxopentan-3-yl]oxyethyl]butanedioic acid (PubChem CID 22461902) has the molecular formula C41H46O43 and a molecular weight of 1226.78 g/mol. Its IUPAC name is 2-hydroxy-2-[2-oxo-2-[1,1,1,2,2-pentakis[(3,4-dicarboxy-3-hydroxybutanoyl)oxy]-4-oxopentan-3-yl]oxyethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-oxo-2-[1,1,1,2,2-pentakis[(3,4-dicarboxy-3-hydroxybutanoyl)oxy]-4-oxopentan-3-yl]oxyethyl]butanedioic acid
PubChem CID22461902
Molecular FormulaC41H46O43
Molecular Weight1226.78 g/mol
Exact Mass1226.14
IUPAC Name2-hydroxy-2-[2-oxo-2-[1,1,1,2,2-pentakis[(3,4-dicarboxy-3-hydroxybutanoyl)oxy]-4-oxopentan-3-yl]oxyethyl]butanedioic acid
SMILESCC(=O)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)(OC(=O)CC(O)(CC(=O)O)C(=O)O)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)(OC(=O)CC(O)(CC(=O)O)C(=O)O)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C41H46O43/c1-14(42)27(79-21(55)8-34(73,28(61)62)2-15(43)44)40(80-22(56)9-35(74,29(63)64)3-16(45)46,81-23(57)10-36(75,30(65)66)4-17(47)48)41(82-24(58)11-37(76,31(67)68)5-18(49)50,83-25(59)12-38(77,32(69)70)6-19(51)52)84-26(60)13-39(78,33(71)72)7-20(53)54/h27,73-78H,2-13H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)
InChIKeyXOLAGSYFXPYRNU-UHFFFAOYSA-N
XLogP-8.36
TPSA743.85 Ų
H-Bond Donors18
H-Bond Acceptors31
Rotatable Bonds39
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.78
LogP ≤ 5-8.36
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-oxo-2-[1,1,1,2,2-pentakis[(3,4-dicarboxy-3-hydroxybutanoyl)oxy]-4-oxopentan-3-yl]oxyethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-oxo-2-[1,1,1,2,2-pentakis[(3,4-dicarboxy-3-hydroxybutanoyl)oxy]-4-oxopentan-3-yl]oxyethyl]butanedioic acid (CID 22461902) is 2-hydroxy-2-[2-oxo-2-[1,1,1,2,2-pentakis[(3,4-dicarboxy-3-hydroxybutanoyl)oxy]-4-oxopentan-3-yl]oxyethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-oxo-2-[1,1,1,2,2-pentakis[(3,4-dicarboxy-3-hydroxybutanoyl)oxy]-4-oxopentan-3-yl]oxyethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-oxo-2-[1,1,1,2,2-pentakis[(3,4-dicarboxy-3-hydroxybutanoyl)oxy]-4-oxopentan-3-yl]oxyethyl]butanedioic acid is CC(=O)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)(OC(=O)CC(O)(CC(=O)O)C(=O)O)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)(OC(=O)CC(O)(CC(=O)O)C(=O)O)OC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-oxo-2-[1,1,1,2,2-pentakis[(3,4-dicarboxy-3-hydroxybutanoyl)oxy]-4-oxopentan-3-yl]oxyethyl]butanedioic acid?
The InChIKey is XOLAGSYFXPYRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46O43/c1-14(42)27(79-21(55)8-34(73,28(61)62)2-15(43)44)40(80-22(56)9-35(74,29(63)64)3-16(45)46,81-23(57)10-36(75,30(65)66)4-17(47)48)41(82-24(58)11-37(76,31(67)68)5-18(49)50,83-25(59)12-38(77,32(69)70)6-19(51)52)84-26(60)13-39(78,33(71)72)7-20(53)54/h27,73-78H,2-13H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72).
What are the key properties of 2-hydroxy-2-[2-oxo-2-[1,1,1,2,2-pentakis[(3,4-dicarboxy-3-hydroxybutanoyl)oxy]-4-oxopentan-3-yl]oxyethyl]butanedioic acid?
2-hydroxy-2-[2-oxo-2-[1,1,1,2,2-pentakis[(3,4-dicarboxy-3-hydroxybutanoyl)oxy]-4-oxopentan-3-yl]oxyethyl]butanedioic acid has a molecular weight of 1226.78 g/mol, XLogP of -8.36, 39 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-oxo-2-[1,1,1,2,2-pentakis[(3,4-dicarboxy-3-hydroxybutanoyl)oxy]-4-oxopentan-3-yl]oxyethyl]butanedioic acid is sourced from PubChem (CID 22461902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).