(3,4,5-trihydroxyphenyl)-(2,3,4-trihydroxy-5-propylphenyl)methanone

C16H16O7 — CID 19910474

IUPAC(3,4,5-trihydroxyphenyl)-(2,3,4-trihydroxy-5-propylphenyl)methanone
SMILESCCCc1cc(C(=O)c2cc(O)c(O)c(O)c2)c(O)c(O)c1O
InChIInChI=1S/C16H16O7/c1-2-3-7-4-9(14(21)16(23)13(7)20)12(19)8-5-10(17)15(22)11(18)6-8/h4-6,17-18,20-23H,2-3H2,1H3
InChIKeyNVXYENVXMBECED-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.10
Rot. Bonds4

About (3,4,5-trihydroxyphenyl)-(2,3,4-trihydroxy-5-propylphenyl)methanone

(3,4,5-trihydroxyphenyl)-(2,3,4-trihydroxy-5-propylphenyl)methanone (PubChem CID 19910474) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is (3,4,5-trihydroxyphenyl)-(2,3,4-trihydroxy-5-propylphenyl)methanone.

Molecular Properties

Compound Name(3,4,5-trihydroxyphenyl)-(2,3,4-trihydroxy-5-propylphenyl)methanone
PubChem CID19910474
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name(3,4,5-trihydroxyphenyl)-(2,3,4-trihydroxy-5-propylphenyl)methanone
SMILESCCCc1cc(C(=O)c2cc(O)c(O)c(O)c2)c(O)c(O)c1O
InChIInChI=1S/C16H16O7/c1-2-3-7-4-9(14(21)16(23)13(7)20)12(19)8-5-10(17)15(22)11(18)6-8/h4-6,17-18,20-23H,2-3H2,1H3
InChIKeyNVXYENVXMBECED-UHFFFAOYSA-N
XLogP2.10
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.30
LogP ≤ 52.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2,4-dihydroxy-3,5-dipropylphenyl)-phenylmethanone
CID 23109143
(3,5-dihydroxyphenyl)-(2,3,4,5-tetrahydroxyphenyl)methanone
CID 19910358
(2,3,4,5,6-pentahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 146549793
(2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 21446297
1-(5-ethyl-2,3,4-trihydroxyphenyl)ethanone
CID 12958459
1-(4-hydroxy-3,5-dipropylphenyl)propan-1-one
CID 11310872
2-ethyl-4-methyl-6-propylphenol
CID 66879780
(3,5-dibutyl-2,4-dihydroxyphenyl)-phenylmethanone
CID 23109188
(5-benzyl-2,4-dihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 19910307
3-butyl-5-(4-chlorobenzoyl)-2,6-dihydroxybenzoic acid
CID 87763873
(2,3-dihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 14094133
(3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone
CID 516965

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trihydroxyphenyl)-(2,3,4-trihydroxy-5-propylphenyl)methanone?
The IUPAC name of (3,4,5-trihydroxyphenyl)-(2,3,4-trihydroxy-5-propylphenyl)methanone (CID 19910474) is (3,4,5-trihydroxyphenyl)-(2,3,4-trihydroxy-5-propylphenyl)methanone.
What is the SMILES notation for (3,4,5-trihydroxyphenyl)-(2,3,4-trihydroxy-5-propylphenyl)methanone?
The canonical SMILES for (3,4,5-trihydroxyphenyl)-(2,3,4-trihydroxy-5-propylphenyl)methanone is CCCc1cc(C(=O)c2cc(O)c(O)c(O)c2)c(O)c(O)c1O.
What is the InChIKey of (3,4,5-trihydroxyphenyl)-(2,3,4-trihydroxy-5-propylphenyl)methanone?
The InChIKey is NVXYENVXMBECED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O7/c1-2-3-7-4-9(14(21)16(23)13(7)20)12(19)8-5-10(17)15(22)11(18)6-8/h4-6,17-18,20-23H,2-3H2,1H3.
What are the key properties of (3,4,5-trihydroxyphenyl)-(2,3,4-trihydroxy-5-propylphenyl)methanone?
(3,4,5-trihydroxyphenyl)-(2,3,4-trihydroxy-5-propylphenyl)methanone has a molecular weight of 320.30 g/mol, XLogP of 2.10, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trihydroxyphenyl)-(2,3,4-trihydroxy-5-propylphenyl)methanone is sourced from PubChem (CID 19910474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).