9-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]nonanoic acid

C22H35NO7 — CID 139585424

IUPAC9-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]nonanoic acid
SMILESCOC1C(C)OC(Oc2cccc(CCCCCCCCC(=O)O)c2N)C(O)C1O
InChIInChI=1S/C22H35NO7/c1-14-21(28-2)19(26)20(27)22(29-14)30-16-12-9-11-15(18(16)23)10-7-5-3-4-6-8-13-17(24)25/h9,11-12,14,19-22,26-27H,3-8,10,13,23H2,1-2H3,(H,24,25)
InChIKeyQBDYOKIMEDJTMQ-UHFFFAOYSA-N
MW425.52 g/mol
LogP2.49
Rot. Bonds12

About 9-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]nonanoic acid

9-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]nonanoic acid (PubChem CID 139585424) has the molecular formula C22H35NO7 and a molecular weight of 425.52 g/mol. Its IUPAC name is 9-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]nonanoic acid.

Molecular Properties

Compound Name9-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]nonanoic acid
PubChem CID139585424
Molecular FormulaC22H35NO7
Molecular Weight425.52 g/mol
Exact Mass425.24
IUPAC Name9-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]nonanoic acid
SMILESCOC1C(C)OC(Oc2cccc(CCCCCCCCC(=O)O)c2N)C(O)C1O
InChIInChI=1S/C22H35NO7/c1-14-21(28-2)19(26)20(27)22(29-14)30-16-12-9-11-15(18(16)23)10-7-5-3-4-6-8-13-17(24)25/h9,11-12,14,19-22,26-27H,3-8,10,13,23H2,1-2H3,(H,24,25)
InChIKeyQBDYOKIMEDJTMQ-UHFFFAOYSA-N
XLogP2.49
TPSA131.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 52.49
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-methoxy-6-methyloxan-2-yl)oxyphenyl]nonanoic acid?
The IUPAC name of 9-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]nonanoic acid (CID 139585424) is 9-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]nonanoic acid.
What is the SMILES notation for 9-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]nonanoic acid?
The canonical SMILES for 9-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]nonanoic acid is COC1C(C)OC(Oc2cccc(CCCCCCCCC(=O)O)c2N)C(O)C1O.
What is the InChIKey of 9-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]nonanoic acid?
The InChIKey is QBDYOKIMEDJTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO7/c1-14-21(28-2)19(26)20(27)22(29-14)30-16-12-9-11-15(18(16)23)10-7-5-3-4-6-8-13-17(24)25/h9,11-12,14,19-22,26-27H,3-8,10,13,23H2,1-2H3,(H,24,25).
What are the key properties of 9-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]nonanoic acid?
9-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]nonanoic acid has a molecular weight of 425.52 g/mol, XLogP of 2.49, 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-methoxy-6-methyloxan-2-yl)oxyphenyl]nonanoic acid is sourced from PubChem (CID 139585424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).