methyl 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]acetate

C27H36ClNO5 — CID 135488025

IUPACmethyl 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]acetate
SMILESCOC(=O)C/N=C/c1c(C)c(Cl)c(OC)c(C/C=C(C)/C=C/[C@@]2(C)[C@H](C)CCC(=O)[C@@H]2C)c1O
InChIInChI=1S/C27H36ClNO5/c1-16(12-13-27(5)17(2)9-11-22(30)19(27)4)8-10-20-25(32)21(14-29-15-23(31)33-6)18(3)24(28)26(20)34-7/h8,12-14,17,19,32H,9-11,15H2,1-7H3/b13-12+,16-8+,29-14+/t17-,19+,27+/m1/s1
InChIKeyDIDGKLWZXJGYLO-JMIZAZMOSA-N
MW490.04 g/mol
LogP5.64
Rot. Bonds8

About methyl 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]acetate

methyl 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]acetate (PubChem CID 135488025) has the molecular formula C27H36ClNO5 and a molecular weight of 490.04 g/mol. Its IUPAC name is methyl 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]acetate.

Molecular Properties

Compound Namemethyl 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]acetate
PubChem CID135488025
Molecular FormulaC27H36ClNO5
Molecular Weight490.04 g/mol
Exact Mass489.23
IUPAC Namemethyl 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]acetate
SMILESCOC(=O)C/N=C/c1c(C)c(Cl)c(OC)c(C/C=C(C)/C=C/[C@@]2(C)[C@H](C)CCC(=O)[C@@H]2C)c1O
InChIInChI=1S/C27H36ClNO5/c1-16(12-13-27(5)17(2)9-11-22(30)19(27)4)8-10-20-25(32)21(14-29-15-23(31)33-6)18(3)24(28)26(20)34-7/h8,12-14,17,19,32H,9-11,15H2,1-7H3/b13-12+,16-8+,29-14+/t17-,19+,27+/m1/s1
InChIKeyDIDGKLWZXJGYLO-JMIZAZMOSA-N
XLogP5.64
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.04
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]acetate?
The IUPAC name of methyl 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]acetate (CID 135488025) is methyl 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]acetate.
What is the SMILES notation for methyl 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]acetate?
The canonical SMILES for methyl 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]acetate is COC(=O)C/N=C/c1c(C)c(Cl)c(OC)c(C/C=C(C)/C=C/[C@@]2(C)[C@H](C)CCC(=O)[C@@H]2C)c1O.
What is the InChIKey of methyl 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]acetate?
The InChIKey is DIDGKLWZXJGYLO-JMIZAZMOSA-N. The full InChI is InChI=1S/C27H36ClNO5/c1-16(12-13-27(5)17(2)9-11-22(30)19(27)4)8-10-20-25(32)21(14-29-15-23(31)33-6)18(3)24(28)26(20)34-7/h8,12-14,17,19,32H,9-11,15H2,1-7H3/b13-12+,16-8+,29-14+/t17-,19+,27+/m1/s1.
What are the key properties of methyl 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]acetate?
methyl 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]acetate has a molecular weight of 490.04 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]acetate is sourced from PubChem (CID 135488025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).