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-dihydroxybenzoic acid

C48H48O20 — CID 102295499

IUPAC2-[(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-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
InChIInChI=1S/C48H48O20/c1-20-6-29(49)15-34(54)39(20)45(61)65-22(3)8-26-12-31(51)17-36(56)41(26)47(63)67-24(5)10-28-14-33(53)19-38(58)43(28)48(64)68-23(4)9-27-13-32(52)18-37(57)42(27)46(62)66-21(2)7-25-11-30(50)16-35(55)40(25)44(59)60/h6,11-19,21-24,49-58H,7-10H2,1-5H3,(H,59,60)/t21-,22-,23-,24-/m0/s1
InChIKeyROKCVTBWTDTZJL-ZJZGAYNASA-N
MW944.89 g/mol
LogP5.90
Rot. Bonds17

About 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-dihydroxybenzoic acid

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-dihydroxybenzoic acid (PubChem CID 102295499) has the molecular formula C48H48O20 and a molecular weight of 944.89 g/mol. Its IUPAC name is 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-dihydroxybenzoic acid.

Molecular Properties

Compound Name2-[(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-dihydroxybenzoic acid
PubChem CID102295499
Molecular FormulaC48H48O20
Molecular Weight944.89 g/mol
Exact Mass944.27
IUPAC Name2-[(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-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
InChIInChI=1S/C48H48O20/c1-20-6-29(49)15-34(54)39(20)45(61)65-22(3)8-26-12-31(51)17-36(56)41(26)47(63)67-24(5)10-28-14-33(53)19-38(58)43(28)48(64)68-23(4)9-27-13-32(52)18-37(57)42(27)46(62)66-21(2)7-25-11-30(50)16-35(55)40(25)44(59)60/h6,11-19,21-24,49-58H,7-10H2,1-5H3,(H,59,60)/t21-,22-,23-,24-/m0/s1
InChIKeyROKCVTBWTDTZJL-ZJZGAYNASA-N
XLogP5.90
TPSA344.80 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500944.89
LogP ≤ 55.90
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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-dihydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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-dihydroxybenzoic acid?
The IUPAC name of 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-dihydroxybenzoic acid (CID 102295499) is 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-dihydroxybenzoic acid.
What is the SMILES notation for 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-dihydroxybenzoic acid?
The canonical SMILES for 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-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.
What is the InChIKey of 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-dihydroxybenzoic acid?
The InChIKey is ROKCVTBWTDTZJL-ZJZGAYNASA-N. The full InChI is InChI=1S/C48H48O20/c1-20-6-29(49)15-34(54)39(20)45(61)65-22(3)8-26-12-31(51)17-36(56)41(26)47(63)67-24(5)10-28-14-33(53)19-38(58)43(28)48(64)68-23(4)9-27-13-32(52)18-37(57)42(27)46(62)66-21(2)7-25-11-30(50)16-35(55)40(25)44(59)60/h6,11-19,21-24,49-58H,7-10H2,1-5H3,(H,59,60)/t21-,22-,23-,24-/m0/s1.
What are the key properties of 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-dihydroxybenzoic acid?
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-dihydroxybenzoic acid has a molecular weight of 944.89 g/mol, XLogP of 5.90, 17 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid is sourced from PubChem (CID 102295499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).