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

C38H38O16 — CID 163045124

IUPAC2-[(2S)-2-[2-[(2R)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)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
InChIInChI=1S/C38H38O16/c1-16-5-23(39)12-27(43)31(16)36(49)52-18(3)7-21-10-25(41)14-29(45)33(21)38(51)54-19(4)8-22-11-26(42)15-30(46)34(22)37(50)53-17(2)6-20-9-24(40)13-28(44)32(20)35(47)48/h5,9-15,17-19,39-46H,6-8H2,1-4H3,(H,47,48)/t17-,18-,19+/m0/s1
InChIKeyHCXQIVLHUHTXGC-GBESFXJTSA-N
MW750.71 g/mol
LogP4.70
Rot. Bonds13

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

2-[(2S)-2-[2-[(2R)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid (PubChem CID 163045124) has the molecular formula C38H38O16 and a molecular weight of 750.71 g/mol. Its IUPAC name is 2-[(2S)-2-[2-[(2R)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid.

Molecular Properties

Compound Name2-[(2S)-2-[2-[(2R)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid
PubChem CID163045124
Molecular FormulaC38H38O16
Molecular Weight750.71 g/mol
Exact Mass750.22
IUPAC Name2-[(2S)-2-[2-[(2R)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)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
InChIInChI=1S/C38H38O16/c1-16-5-23(39)12-27(43)31(16)36(49)52-18(3)7-21-10-25(41)14-29(45)33(21)38(51)54-19(4)8-22-11-26(42)15-30(46)34(22)37(50)53-17(2)6-20-9-24(40)13-28(44)32(20)35(47)48/h5,9-15,17-19,39-46H,6-8H2,1-4H3,(H,47,48)/t17-,18-,19+/m0/s1
InChIKeyHCXQIVLHUHTXGC-GBESFXJTSA-N
XLogP4.70
TPSA278.04 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.71
LogP ≤ 54.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[2-[(2R)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid?
The IUPAC name of 2-[(2S)-2-[2-[(2R)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid (CID 163045124) is 2-[(2S)-2-[2-[(2R)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid.
What is the SMILES notation for 2-[(2S)-2-[2-[(2R)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid?
The canonical SMILES for 2-[(2S)-2-[2-[(2R)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)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.
What is the InChIKey of 2-[(2S)-2-[2-[(2R)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid?
The InChIKey is HCXQIVLHUHTXGC-GBESFXJTSA-N. The full InChI is InChI=1S/C38H38O16/c1-16-5-23(39)12-27(43)31(16)36(49)52-18(3)7-21-10-25(41)14-29(45)33(21)38(51)54-19(4)8-22-11-26(42)15-30(46)34(22)37(50)53-17(2)6-20-9-24(40)13-28(44)32(20)35(47)48/h5,9-15,17-19,39-46H,6-8H2,1-4H3,(H,47,48)/t17-,18-,19+/m0/s1.
What are the key properties of 2-[(2S)-2-[2-[(2R)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid?
2-[(2S)-2-[2-[(2R)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid has a molecular weight of 750.71 g/mol, XLogP of 4.70, 13 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[2-[(2R)-2-[2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxypropyl]-4,6-dihydroxybenzoic acid is sourced from PubChem (CID 163045124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).