2-hydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid

C22H26O8 — CID 586814

IUPAC2-hydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid
SMILESCCCc1cc(O)cc(OC)c1C(=O)Oc1c(OC)cc(CCC)c(C(=O)O)c1O
InChIInChI=1S/C22H26O8/c1-5-7-12-9-14(23)11-15(28-3)17(12)22(27)30-20-16(29-4)10-13(8-6-2)18(19(20)24)21(25)26/h9-11,23-24H,5-8H2,1-4H3,(H,25,26)
InChIKeyPMTPDCTYVRVNCB-UHFFFAOYSA-N
MW418.44 g/mol
LogP3.94
Rot. Bonds9

About 2-hydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid

2-hydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid (PubChem CID 586814) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is 2-hydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid
PubChem CID586814
Molecular FormulaC22H26O8
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Name2-hydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid
SMILESCCCc1cc(O)cc(OC)c1C(=O)Oc1c(OC)cc(CCC)c(C(=O)O)c1O
InChIInChI=1S/C22H26O8/c1-5-7-12-9-14(23)11-15(28-3)17(12)22(27)30-20-16(29-4)10-13(8-6-2)18(19(20)24)21(25)26/h9-11,23-24H,5-8H2,1-4H3,(H,25,26)
InChIKeyPMTPDCTYVRVNCB-UHFFFAOYSA-N
XLogP3.94
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-4-methoxy-6-propylbenzoic acid
CID 53439657
4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid
CID 138756189
2-hydroxy-5,6-dimethoxy-3-propylbenzamide
CID 18625107
4-hydroxy-2-methoxy-6-pent-4-enylbenzoic acid
CID 135042472
benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate
CID 11088753
2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid
CID 15559746
methyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate
CID 53440872
(3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
CID 170988671
6-amino-2-hydroxy-3,4-dimethoxybenzoic acid
CID 84782545
2,4-diacetyloxy-3,6-dipropylbenzoic acid
CID 174289263
(2,6-ditert-butyl-4-methoxyphenyl) 3,6-dimethoxy-2,4-dipropylbenzoate
CID 139806197
2-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-6-methoxy-4-methylbenzoic acid
CID 139583434

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid?
The IUPAC name of 2-hydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid (CID 586814) is 2-hydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid.
What is the SMILES notation for 2-hydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid?
The canonical SMILES for 2-hydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid is CCCc1cc(O)cc(OC)c1C(=O)Oc1c(OC)cc(CCC)c(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid?
The InChIKey is PMTPDCTYVRVNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O8/c1-5-7-12-9-14(23)11-15(28-3)17(12)22(27)30-20-16(29-4)10-13(8-6-2)18(19(20)24)21(25)26/h9-11,23-24H,5-8H2,1-4H3,(H,25,26).
What are the key properties of 2-hydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid?
2-hydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid has a molecular weight of 418.44 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid is sourced from PubChem (CID 586814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).