9-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]nonanoic acid

C21H33NO7 — CID 139588123

IUPAC9-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]nonanoic acid
SMILESCOC1COC(Oc2cccc(CCCCCCCCC(=O)O)c2N)C(O)C1O
InChIInChI=1S/C21H33NO7/c1-27-16-13-28-21(20(26)19(16)25)29-15-11-8-10-14(18(15)22)9-6-4-2-3-5-7-12-17(23)24/h8,10-11,16,19-21,25-26H,2-7,9,12-13,22H2,1H3,(H,23,24)
InChIKeyKQOLQKAYOOFOJO-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.10
Rot. Bonds12

About 9-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]nonanoic acid

9-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]nonanoic acid (PubChem CID 139588123) has the molecular formula C21H33NO7 and a molecular weight of 411.50 g/mol. Its IUPAC name is 9-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]nonanoic acid.

Molecular Properties

Compound Name9-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]nonanoic acid
PubChem CID139588123
Molecular FormulaC21H33NO7
Molecular Weight411.50 g/mol
Exact Mass411.23
IUPAC Name9-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]nonanoic acid
SMILESCOC1COC(Oc2cccc(CCCCCCCCC(=O)O)c2N)C(O)C1O
InChIInChI=1S/C21H33NO7/c1-27-16-13-28-21(20(26)19(16)25)29-15-11-8-10-14(18(15)22)9-6-4-2-3-5-7-12-17(23)24/h8,10-11,16,19-21,25-26H,2-7,9,12-13,22H2,1H3,(H,23,24)
InChIKeyKQOLQKAYOOFOJO-UHFFFAOYSA-N
XLogP2.10
TPSA131.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]nonanoic acid?
The IUPAC name of 9-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]nonanoic acid (CID 139588123) is 9-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]nonanoic acid.
What is the SMILES notation for 9-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]nonanoic acid?
The canonical SMILES for 9-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]nonanoic acid is COC1COC(Oc2cccc(CCCCCCCCC(=O)O)c2N)C(O)C1O.
What is the InChIKey of 9-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]nonanoic acid?
The InChIKey is KQOLQKAYOOFOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO7/c1-27-16-13-28-21(20(26)19(16)25)29-15-11-8-10-14(18(15)22)9-6-4-2-3-5-7-12-17(23)24/h8,10-11,16,19-21,25-26H,2-7,9,12-13,22H2,1H3,(H,23,24).
What are the key properties of 9-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]nonanoic acid?
9-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]nonanoic acid has a molecular weight of 411.50 g/mol, XLogP of 2.10, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]nonanoic acid is sourced from PubChem (CID 139588123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).