hexyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate

C19H22O7 — CID 71503400

IUPAChexyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCCCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OC)cc2c1
InChIInChI=1S/C19H22O7/c1-3-4-5-6-7-26-19(24)12-8-11-10-14(25-2)17(22)18(23)15(11)16(21)13(20)9-12/h8-10,22-23H,3-7H2,1-2H3,(H,20,21)
InChIKeyUBQFTTUFRSSOHE-UHFFFAOYSA-N
MW362.38 g/mol
LogP3.06
Rot. Bonds7

About hexyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate

hexyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate (PubChem CID 71503400) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is hexyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Namehexyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate
PubChem CID71503400
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Namehexyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCCCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OC)cc2c1
InChIInChI=1S/C19H22O7/c1-3-4-5-6-7-26-19(24)12-8-11-10-14(25-2)17(22)18(23)15(11)16(21)13(20)9-12/h8-10,22-23H,3-7H2,1-2H3,(H,20,21)
InChIKeyUBQFTTUFRSSOHE-UHFFFAOYSA-N
XLogP3.06
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate?
The IUPAC name of hexyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate (CID 71503400) is hexyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for hexyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate?
The canonical SMILES for hexyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate is CCCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OC)cc2c1.
What is the InChIKey of hexyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate?
The InChIKey is UBQFTTUFRSSOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O7/c1-3-4-5-6-7-26-19(24)12-8-11-10-14(25-2)17(22)18(23)15(11)16(21)13(20)9-12/h8-10,22-23H,3-7H2,1-2H3,(H,20,21).
What are the key properties of hexyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate?
hexyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 71503400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).