2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid

C58H58O24 — CID 102295500

IUPAC2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid
SMILESCc1cc(O)cc(O)c1C(=O)O[C@@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@@H](C)Cc1cc(O)cc(O)c1C(=O)O
InChIInChI=1S/C58H58O24/c1-24-7-35(59)18-41(65)47(24)54(73)78-26(3)9-31-14-37(61)20-43(67)49(31)56(75)80-28(5)11-33-16-39(63)22-45(69)51(33)58(77)82-29(6)12-34-17-40(64)23-46(70)52(34)57(76)81-27(4)10-32-15-38(62)21-44(68)50(32)55(74)79-25(2)8-30-13-36(60)19-42(66)48(30)53(71)72/h7,13-23,25-29,59-70H,8-12H2,1-6H3,(H,71,72)/t25-,26-,27-,28-,29-/m0/s1
InChIKeyUDOCIEPBNPBPSE-ZIUUJSQJSA-N
MW1139.08 g/mol
LogP7.10
Rot. Bonds21

About 2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid

2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid (PubChem CID 102295500) has the molecular formula C58H58O24 and a molecular weight of 1139.08 g/mol. Its IUPAC name is 2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid.

Molecular Properties

Compound Name2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid
PubChem CID102295500
Molecular FormulaC58H58O24
Molecular Weight1139.08 g/mol
Exact Mass1138.33
IUPAC Name2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid
SMILESCc1cc(O)cc(O)c1C(=O)O[C@@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@@H](C)Cc1cc(O)cc(O)c1C(=O)O
InChIInChI=1S/C58H58O24/c1-24-7-35(59)18-41(65)47(24)54(73)78-26(3)9-31-14-37(61)20-43(67)49(31)56(75)80-28(5)11-33-16-39(63)22-45(69)51(33)58(77)82-29(6)12-34-17-40(64)23-46(70)52(34)57(76)81-27(4)10-32-15-38(62)21-44(68)50(32)55(74)79-25(2)8-30-13-36(60)19-42(66)48(30)53(71)72/h7,13-23,25-29,59-70H,8-12H2,1-6H3,(H,71,72)/t25-,26-,27-,28-,29-/m0/s1
InChIKeyUDOCIEPBNPBPSE-ZIUUJSQJSA-N
XLogP7.10
TPSA411.56 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001139.08
LogP ≤ 57.10
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid?
The IUPAC name of 2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid (CID 102295500) is 2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid.
What is the SMILES notation for 2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid?
The canonical SMILES for 2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid is Cc1cc(O)cc(O)c1C(=O)O[C@@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@@H](C)Cc1cc(O)cc(O)c1C(=O)O.
What is the InChIKey of 2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid?
The InChIKey is UDOCIEPBNPBPSE-ZIUUJSQJSA-N. The full InChI is InChI=1S/C58H58O24/c1-24-7-35(59)18-41(65)47(24)54(73)78-26(3)9-31-14-37(61)20-43(67)49(31)56(75)80-28(5)11-33-16-39(63)22-45(69)51(33)58(77)82-29(6)12-34-17-40(64)23-46(70)52(34)57(76)81-27(4)10-32-15-38(62)21-44(68)50(32)55(74)79-25(2)8-30-13-36(60)19-42(66)48(30)53(71)72/h7,13-23,25-29,59-70H,8-12H2,1-6H3,(H,71,72)/t25-,26-,27-,28-,29-/m0/s1.
What are the key properties of 2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid?
2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid has a molecular weight of 1139.08 g/mol, XLogP of 7.10, 21 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid is sourced from PubChem (CID 102295500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).