3,4-dihydro-2H-chromene-5,7-diol;2,6-dimethylphenol;4-hydroxy-3,5-dimethylbenzoic acid

C26H30O7 — CID 142927853

IUPAC3,4-dihydro-2H-chromene-5,7-diol;2,6-dimethylphenol;4-hydroxy-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1O.Cc1cccc(C)c1O.Oc1cc(O)c2c(c1)OCCC2
InChIInChI=1S/2C9H10O3.C8H10O/c10-6-4-8(11)7-2-1-3-12-9(7)5-6;1-5-3-7(9(11)12)4-6(2)8(5)10;1-6-4-3-5-7(2)8(6)9/h4-5,10-11H,1-3H2;3-4,10H,1-2H3,(H,11,12);3-5,9H,1-2H3
InChIKeyMDXNPIZOUYNION-UHFFFAOYSA-N
MW454.52 g/mol
LogP5.14
Rot. Bonds1

About 3,4-dihydro-2H-chromene-5,7-diol;2,6-dimethylphenol;4-hydroxy-3,5-dimethylbenzoic acid

3,4-dihydro-2H-chromene-5,7-diol;2,6-dimethylphenol;4-hydroxy-3,5-dimethylbenzoic acid (PubChem CID 142927853) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromene-5,7-diol;2,6-dimethylphenol;4-hydroxy-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3,4-dihydro-2H-chromene-5,7-diol;2,6-dimethylphenol;4-hydroxy-3,5-dimethylbenzoic acid
PubChem CID142927853
Molecular FormulaC26H30O7
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Name3,4-dihydro-2H-chromene-5,7-diol;2,6-dimethylphenol;4-hydroxy-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1O.Cc1cccc(C)c1O.Oc1cc(O)c2c(c1)OCCC2
InChIInChI=1S/2C9H10O3.C8H10O/c10-6-4-8(11)7-2-1-3-12-9(7)5-6;1-5-3-7(9(11)12)4-6(2)8(5)10;1-6-4-3-5-7(2)8(6)9/h4-5,10-11H,1-3H2;3-4,10H,1-2H3,(H,11,12);3-5,9H,1-2H3
InChIKeyMDXNPIZOUYNION-UHFFFAOYSA-N
XLogP5.14
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromene-5,7-diol;2,6-dimethylphenol;4-hydroxy-3,5-dimethylbenzoic acid?
The IUPAC name of 3,4-dihydro-2H-chromene-5,7-diol;2,6-dimethylphenol;4-hydroxy-3,5-dimethylbenzoic acid (CID 142927853) is 3,4-dihydro-2H-chromene-5,7-diol;2,6-dimethylphenol;4-hydroxy-3,5-dimethylbenzoic acid.
What is the SMILES notation for 3,4-dihydro-2H-chromene-5,7-diol;2,6-dimethylphenol;4-hydroxy-3,5-dimethylbenzoic acid?
The canonical SMILES for 3,4-dihydro-2H-chromene-5,7-diol;2,6-dimethylphenol;4-hydroxy-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1O.Cc1cccc(C)c1O.Oc1cc(O)c2c(c1)OCCC2.
What is the InChIKey of 3,4-dihydro-2H-chromene-5,7-diol;2,6-dimethylphenol;4-hydroxy-3,5-dimethylbenzoic acid?
The InChIKey is MDXNPIZOUYNION-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10O3.C8H10O/c10-6-4-8(11)7-2-1-3-12-9(7)5-6;1-5-3-7(9(11)12)4-6(2)8(5)10;1-6-4-3-5-7(2)8(6)9/h4-5,10-11H,1-3H2;3-4,10H,1-2H3,(H,11,12);3-5,9H,1-2H3.
What are the key properties of 3,4-dihydro-2H-chromene-5,7-diol;2,6-dimethylphenol;4-hydroxy-3,5-dimethylbenzoic acid?
3,4-dihydro-2H-chromene-5,7-diol;2,6-dimethylphenol;4-hydroxy-3,5-dimethylbenzoic acid has a molecular weight of 454.52 g/mol, XLogP of 5.14, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromene-5,7-diol;2,6-dimethylphenol;4-hydroxy-3,5-dimethylbenzoic acid is sourced from PubChem (CID 142927853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).