(5R)-4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-3-methoxy-5-methylcyclohex-2-en-1-one

C17H19ClO6 — CID 144564146

IUPAC(5R)-4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-3-methoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1=CC(=O)C[C@@H](C)C1C(=O)c1c(OC)cc(OC)c(Cl)c1O
InChIInChI=1S/C17H19ClO6/c1-8-5-9(19)6-10(22-2)13(8)16(20)14-11(23-3)7-12(24-4)15(18)17(14)21/h6-8,13,21H,5H2,1-4H3/t8-,13?/m1/s1
InChIKeyRDHUSBBWCIFGOG-UOGPZTOASA-N
MW354.79 g/mol
LogP3.00
Rot. Bonds5

About (5R)-4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-3-methoxy-5-methylcyclohex-2-en-1-one

(5R)-4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-3-methoxy-5-methylcyclohex-2-en-1-one (PubChem CID 144564146) has the molecular formula C17H19ClO6 and a molecular weight of 354.79 g/mol. Its IUPAC name is (5R)-4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-3-methoxy-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-3-methoxy-5-methylcyclohex-2-en-1-one
PubChem CID144564146
Molecular FormulaC17H19ClO6
Molecular Weight354.79 g/mol
Exact Mass354.09
IUPAC Name(5R)-4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-3-methoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1=CC(=O)C[C@@H](C)C1C(=O)c1c(OC)cc(OC)c(Cl)c1O
InChIInChI=1S/C17H19ClO6/c1-8-5-9(19)6-10(22-2)13(8)16(20)14-11(23-3)7-12(24-4)15(18)17(14)21/h6-8,13,21H,5H2,1-4H3/t8-,13?/m1/s1
InChIKeyRDHUSBBWCIFGOG-UOGPZTOASA-N
XLogP3.00
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,6R)-6-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-(phenacylamino)cyclohex-2-en-1-one
CID 144564128
(5S)-3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one
CID 132820611
3-methoxy-4-methylcyclopent-2-en-1-one
CID 574103
methyl 4-chloro-2-(2,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)-3-hydroxy-5-methoxybenzoate
CID 71595403
7-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-2-(2-hydroxyethyl)-6-methyl-2-phenyl-3,3a,5,6-tetrahydro-1-benzofuran-4-one
CID 123934121
2,6-dichloro-3,5-dimethoxybenzoyl chloride
CID 156633344
4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]cyclohex-3-en-1-one
CID 91264338
(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 67096429
2-amino-3-chloro-4,6-dimethoxybenzoic acid
CID 136575886
(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254070
12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaene-7,19-dione
CID 3665
cyclopropyl-(2,4-dichloro-6-methoxyphenyl)methanone
CID 82554125

Frequently Asked Questions

What is the IUPAC name of (5R)-4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-3-methoxy-5-methylcyclohex-2-en-1-one?
The IUPAC name of (5R)-4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-3-methoxy-5-methylcyclohex-2-en-1-one (CID 144564146) is (5R)-4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-3-methoxy-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5R)-4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-3-methoxy-5-methylcyclohex-2-en-1-one?
The canonical SMILES for (5R)-4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-3-methoxy-5-methylcyclohex-2-en-1-one is COC1=CC(=O)C[C@@H](C)C1C(=O)c1c(OC)cc(OC)c(Cl)c1O.
What is the InChIKey of (5R)-4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-3-methoxy-5-methylcyclohex-2-en-1-one?
The InChIKey is RDHUSBBWCIFGOG-UOGPZTOASA-N. The full InChI is InChI=1S/C17H19ClO6/c1-8-5-9(19)6-10(22-2)13(8)16(20)14-11(23-3)7-12(24-4)15(18)17(14)21/h6-8,13,21H,5H2,1-4H3/t8-,13?/m1/s1.
What are the key properties of (5R)-4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-3-methoxy-5-methylcyclohex-2-en-1-one?
(5R)-4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-3-methoxy-5-methylcyclohex-2-en-1-one has a molecular weight of 354.79 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-3-methoxy-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 144564146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).