(5R,6R)-6-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-(phenacylamino)cyclohex-2-en-1-one

C24H24ClNO6 — CID 144564128

IUPAC(5R,6R)-6-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-(phenacylamino)cyclohex-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)[C@H]2C(=O)C=C(NCC(=O)c3ccccc3)C[C@H]2C)c(O)c1Cl
InChIInChI=1S/C24H24ClNO6/c1-13-9-15(26-12-17(28)14-7-5-4-6-8-14)10-16(27)20(13)23(29)21-18(31-2)11-19(32-3)22(25)24(21)30/h4-8,10-11,13,20,26,30H,9,12H2,1-3H3/t13-,20-/m1/s1
InChIKeyKVTNAFZOPSYMNY-ZUOKHONESA-N
MW457.91 g/mol
LogP3.83
Rot. Bonds8

About (5R,6R)-6-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-(phenacylamino)cyclohex-2-en-1-one

(5R,6R)-6-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-(phenacylamino)cyclohex-2-en-1-one (PubChem CID 144564128) has the molecular formula C24H24ClNO6 and a molecular weight of 457.91 g/mol. Its IUPAC name is (5R,6R)-6-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-(phenacylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R,6R)-6-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-(phenacylamino)cyclohex-2-en-1-one
PubChem CID144564128
Molecular FormulaC24H24ClNO6
Molecular Weight457.91 g/mol
Exact Mass457.13
IUPAC Name(5R,6R)-6-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-(phenacylamino)cyclohex-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)[C@H]2C(=O)C=C(NCC(=O)c3ccccc3)C[C@H]2C)c(O)c1Cl
InChIInChI=1S/C24H24ClNO6/c1-13-9-15(26-12-17(28)14-7-5-4-6-8-14)10-16(27)20(13)23(29)21-18(31-2)11-19(32-3)22(25)24(21)30/h4-8,10-11,13,20,26,30H,9,12H2,1-3H3/t13-,20-/m1/s1
InChIKeyKVTNAFZOPSYMNY-ZUOKHONESA-N
XLogP3.83
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-(phenacylamino)cyclohex-2-en-1-one?
The IUPAC name of (5R,6R)-6-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-(phenacylamino)cyclohex-2-en-1-one (CID 144564128) is (5R,6R)-6-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-(phenacylamino)cyclohex-2-en-1-one.
What is the SMILES notation for (5R,6R)-6-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-(phenacylamino)cyclohex-2-en-1-one?
The canonical SMILES for (5R,6R)-6-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-(phenacylamino)cyclohex-2-en-1-one is COc1cc(OC)c(C(=O)[C@H]2C(=O)C=C(NCC(=O)c3ccccc3)C[C@H]2C)c(O)c1Cl.
What is the InChIKey of (5R,6R)-6-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-(phenacylamino)cyclohex-2-en-1-one?
The InChIKey is KVTNAFZOPSYMNY-ZUOKHONESA-N. The full InChI is InChI=1S/C24H24ClNO6/c1-13-9-15(26-12-17(28)14-7-5-4-6-8-14)10-16(27)20(13)23(29)21-18(31-2)11-19(32-3)22(25)24(21)30/h4-8,10-11,13,20,26,30H,9,12H2,1-3H3/t13-,20-/m1/s1.
What are the key properties of (5R,6R)-6-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-(phenacylamino)cyclohex-2-en-1-one?
(5R,6R)-6-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-(phenacylamino)cyclohex-2-en-1-one has a molecular weight of 457.91 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-(phenacylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 144564128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).