6-acetyl-7-[5-(4-formyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid

C27H32O8 — CID 14541257

IUPAC6-acetyl-7-[5-(4-formyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CCC(C(=O)O)O3)ccc(C=O)c1O
InChIInChI=1S/C27H32O8/c1-3-7-20-22(10-9-19(16-28)26(20)30)33-12-5-4-6-13-34-25-15-24-18(14-21(25)17(2)29)8-11-23(35-24)27(31)32/h9-10,14-16,23,30H,3-8,11-13H2,1-2H3,(H,31,32)
InChIKeySGWBZOIZZYDRAC-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.77
Rot. Bonds13

About 6-acetyl-7-[5-(4-formyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid

6-acetyl-7-[5-(4-formyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 14541257) has the molecular formula C27H32O8 and a molecular weight of 484.55 g/mol. Its IUPAC name is 6-acetyl-7-[5-(4-formyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-7-[5-(4-formyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID14541257
Molecular FormulaC27H32O8
Molecular Weight484.55 g/mol
Exact Mass484.21
IUPAC Name6-acetyl-7-[5-(4-formyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CCC(C(=O)O)O3)ccc(C=O)c1O
InChIInChI=1S/C27H32O8/c1-3-7-20-22(10-9-19(16-28)26(20)30)33-12-5-4-6-13-34-25-15-24-18(14-21(25)17(2)29)8-11-23(35-24)27(31)32/h9-10,14-16,23,30H,3-8,11-13H2,1-2H3,(H,31,32)
InChIKeySGWBZOIZZYDRAC-UHFFFAOYSA-N
XLogP4.77
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-7-[5-(4-formyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of 6-acetyl-7-[5-(4-formyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 14541257) is 6-acetyl-7-[5-(4-formyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for 6-acetyl-7-[5-(4-formyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for 6-acetyl-7-[5-(4-formyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid is CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CCC(C(=O)O)O3)ccc(C=O)c1O.
What is the InChIKey of 6-acetyl-7-[5-(4-formyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is SGWBZOIZZYDRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O8/c1-3-7-20-22(10-9-19(16-28)26(20)30)33-12-5-4-6-13-34-25-15-24-18(14-21(25)17(2)29)8-11-23(35-24)27(31)32/h9-10,14-16,23,30H,3-8,11-13H2,1-2H3,(H,31,32).
What are the key properties of 6-acetyl-7-[5-(4-formyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid?
6-acetyl-7-[5-(4-formyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 484.55 g/mol, XLogP of 4.77, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-7-[5-(4-formyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 14541257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).