2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetic acid

C26H34ClNO5 — CID 135475306

IUPAC2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetic acid
SMILESCOc1c(Cl)c(C)c(/C=N/CC(=O)O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C26H34ClNO5/c1-15(11-12-26(5)16(2)8-10-21(29)18(26)4)7-9-19-24(32)20(13-28-14-22(30)31)17(3)23(27)25(19)33-6/h7,11-13,16,18,32H,8-10,14H2,1-6H3,(H,30,31)/b12-11+,15-7+,28-13+/t16-,18+,26+/m1/s1
InChIKeyVECYSODASMPTPZ-APVYEWMCSA-N
MW476.01 g/mol
LogP5.55
Rot. Bonds8

About 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetic acid

2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetic acid (PubChem CID 135475306) has the molecular formula C26H34ClNO5 and a molecular weight of 476.01 g/mol. Its IUPAC name is 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetic acid
PubChem CID135475306
Molecular FormulaC26H34ClNO5
Molecular Weight476.01 g/mol
Exact Mass475.21
IUPAC Name2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetic acid
SMILESCOc1c(Cl)c(C)c(/C=N/CC(=O)O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C26H34ClNO5/c1-15(11-12-26(5)16(2)8-10-21(29)18(26)4)7-9-19-24(32)20(13-28-14-22(30)31)17(3)23(27)25(19)33-6/h7,11-13,16,18,32H,8-10,14H2,1-6H3,(H,30,31)/b12-11+,15-7+,28-13+/t16-,18+,26+/m1/s1
InChIKeyVECYSODASMPTPZ-APVYEWMCSA-N
XLogP5.55
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.01
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetic acid?
The IUPAC name of 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetic acid (CID 135475306) is 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetic acid.
What is the SMILES notation for 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetic acid?
The canonical SMILES for 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetic acid is COc1c(Cl)c(C)c(/C=N/CC(=O)O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C.
What is the InChIKey of 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetic acid?
The InChIKey is VECYSODASMPTPZ-APVYEWMCSA-N. The full InChI is InChI=1S/C26H34ClNO5/c1-15(11-12-26(5)16(2)8-10-21(29)18(26)4)7-9-19-24(32)20(13-28-14-22(30)31)17(3)23(27)25(19)33-6/h7,11-13,16,18,32H,8-10,14H2,1-6H3,(H,30,31)/b12-11+,15-7+,28-13+/t16-,18+,26+/m1/s1.
What are the key properties of 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetic acid?
2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetic acid has a molecular weight of 476.01 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetic acid is sourced from PubChem (CID 135475306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).