2-[(2R)-2-[(3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(E)-2-oxopent-3-enyl]benzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoic acid

C40H44O17 — CID 156581727

IUPAC2-[(2R)-2-[(3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(E)-2-oxopent-3-enyl]benzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoic acid
SMILESC/C=C/C(=O)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O
InChIInChI=1S/C40H44O17/c1-6-7-26(41)12-25-15-29(44)18-32(47)37(25)40(53)57-22(5)11-34(49)55-20(3)9-24-14-28(43)17-31(46)36(24)39(52)56-21(4)10-33(48)54-19(2)8-23-13-27(42)16-30(45)35(23)38(50)51/h6-7,13-22,42-47H,8-12H2,1-5H3,(H,50,51)/b7-6+/t19-,20-,21-,22-/m1/s1
InChIKeyGSFSQDGNNVDWOU-KQWMUXCGSA-N
MW796.77 g/mol
LogP4.53
Rot. Bonds18

About 2-[(2R)-2-[(3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(E)-2-oxopent-3-enyl]benzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoic acid

2-[(2R)-2-[(3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(E)-2-oxopent-3-enyl]benzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoic acid (PubChem CID 156581727) has the molecular formula C40H44O17 and a molecular weight of 796.77 g/mol. Its IUPAC name is 2-[(2R)-2-[(3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(E)-2-oxopent-3-enyl]benzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoic acid.

Molecular Properties

Compound Name2-[(2R)-2-[(3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(E)-2-oxopent-3-enyl]benzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoic acid
PubChem CID156581727
Molecular FormulaC40H44O17
Molecular Weight796.77 g/mol
Exact Mass796.26
IUPAC Name2-[(2R)-2-[(3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(E)-2-oxopent-3-enyl]benzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoic acid
SMILESC/C=C/C(=O)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O
InChIInChI=1S/C40H44O17/c1-6-7-26(41)12-25-15-29(44)18-32(47)37(25)40(53)57-22(5)11-34(49)55-20(3)9-24-14-28(43)17-31(46)36(24)39(52)56-21(4)10-33(48)54-19(2)8-23-13-27(42)16-30(45)35(23)38(50)51/h6-7,13-22,42-47H,8-12H2,1-5H3,(H,50,51)/b7-6+/t19-,20-,21-,22-/m1/s1
InChIKeyGSFSQDGNNVDWOU-KQWMUXCGSA-N
XLogP4.53
TPSA280.95 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.77
LogP ≤ 54.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(E)-2-oxopent-3-enyl]benzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoic acid?
The IUPAC name of 2-[(2R)-2-[(3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(E)-2-oxopent-3-enyl]benzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoic acid (CID 156581727) is 2-[(2R)-2-[(3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(E)-2-oxopent-3-enyl]benzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoic acid.
What is the SMILES notation for 2-[(2R)-2-[(3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(E)-2-oxopent-3-enyl]benzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoic acid?
The canonical SMILES for 2-[(2R)-2-[(3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(E)-2-oxopent-3-enyl]benzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoic acid is C/C=C/C(=O)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O.
What is the InChIKey of 2-[(2R)-2-[(3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(E)-2-oxopent-3-enyl]benzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoic acid?
The InChIKey is GSFSQDGNNVDWOU-KQWMUXCGSA-N. The full InChI is InChI=1S/C40H44O17/c1-6-7-26(41)12-25-15-29(44)18-32(47)37(25)40(53)57-22(5)11-34(49)55-20(3)9-24-14-28(43)17-31(46)36(24)39(52)56-21(4)10-33(48)54-19(2)8-23-13-27(42)16-30(45)35(23)38(50)51/h6-7,13-22,42-47H,8-12H2,1-5H3,(H,50,51)/b7-6+/t19-,20-,21-,22-/m1/s1.
What are the key properties of 2-[(2R)-2-[(3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(E)-2-oxopent-3-enyl]benzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoic acid?
2-[(2R)-2-[(3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(E)-2-oxopent-3-enyl]benzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoic acid has a molecular weight of 796.77 g/mol, XLogP of 4.53, 18 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(E)-2-oxopent-3-enyl]benzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoic acid is sourced from PubChem (CID 156581727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).