cis-(3R,4S)-3,4-bis[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclopentane-1-carboxylic acid

C22H24N2O6 — CID 136862306

IUPACcis-(3R,4S)-3,4-bis[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclopentane-1-carboxylic acid
SMILESCOc1cccc(/C=N/[C@H]2CC(C(=O)O)C[C@H]2/N=C/c2cccc(OC)c2O)c1O
InChIInChI=1S/C22H24N2O6/c1-29-18-7-3-5-13(20(18)25)11-23-16-9-15(22(27)28)10-17(16)24-12-14-6-4-8-19(30-2)21(14)26/h3-8,11-12,15-17,25-26H,9-10H2,1-2H3,(H,27,28)/b23-11+,24-12+/t15?,16-,17+
InChIKeyRYBOSPAJCDAHGF-WKVWIYOKSA-N
MW412.44 g/mol
LogP2.88
Rot. Bonds7

About cis-(3R,4S)-3,4-bis[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclopentane-1-carboxylic acid

cis-(3R,4S)-3,4-bis[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclopentane-1-carboxylic acid (PubChem CID 136862306) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is cis-(3R,4S)-3,4-bis[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(3R,4S)-3,4-bis[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclopentane-1-carboxylic acid
PubChem CID136862306
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Namecis-(3R,4S)-3,4-bis[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclopentane-1-carboxylic acid
SMILESCOc1cccc(/C=N/[C@H]2CC(C(=O)O)C[C@H]2/N=C/c2cccc(OC)c2O)c1O
InChIInChI=1S/C22H24N2O6/c1-29-18-7-3-5-13(20(18)25)11-23-16-9-15(22(27)28)10-17(16)24-12-14-6-4-8-19(30-2)21(14)26/h3-8,11-12,15-17,25-26H,9-10H2,1-2H3,(H,27,28)/b23-11+,24-12+/t15?,16-,17+
InChIKeyRYBOSPAJCDAHGF-WKVWIYOKSA-N
XLogP2.88
TPSA120.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[(E)-(2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 135473163
2-[(E)-hydroxyiminomethyl]-6-methoxyphenol
CID 135460299
(E)-(2-hydroxy-3-methoxyphenyl)methylideneurea
CID 137275710
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclobutanecarboxamide
CID 923591
2-methoxy-6-(methoxyiminomethyl)phenol
CID 530390
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclohexanecarboxamide
CID 135532188
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136766974
2-hydroxy-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 136706071
[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135666337
2-hydroxy-3-methoxybenzaldehyde
CID 8991
manganese(2+);2-methanehydrazonoyl-6-methoxyphenol;dichloride
CID 162116939
2-[(E)-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 177385575

Frequently Asked Questions

What is the IUPAC name of cis-(3R,4S)-3,4-bis[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(3R,4S)-3,4-bis[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclopentane-1-carboxylic acid (CID 136862306) is cis-(3R,4S)-3,4-bis[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(3R,4S)-3,4-bis[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(3R,4S)-3,4-bis[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclopentane-1-carboxylic acid is COc1cccc(/C=N/[C@H]2CC(C(=O)O)C[C@H]2/N=C/c2cccc(OC)c2O)c1O.
What is the InChIKey of cis-(3R,4S)-3,4-bis[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclopentane-1-carboxylic acid?
The InChIKey is RYBOSPAJCDAHGF-WKVWIYOKSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-29-18-7-3-5-13(20(18)25)11-23-16-9-15(22(27)28)10-17(16)24-12-14-6-4-8-19(30-2)21(14)26/h3-8,11-12,15-17,25-26H,9-10H2,1-2H3,(H,27,28)/b23-11+,24-12+/t15?,16-,17+.
What are the key properties of cis-(3R,4S)-3,4-bis[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclopentane-1-carboxylic acid?
cis-(3R,4S)-3,4-bis[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclopentane-1-carboxylic acid has a molecular weight of 412.44 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4S)-3,4-bis[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 136862306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).