(2R,4'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-2',5'-dimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one

C17H21ClO5 — CID 144564070

IUPAC(2R,4'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-2',5'-dimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(CC(C)[C@H](O)CC1C)C2=O
InChIInChI=1S/C17H21ClO5/c1-8-7-17(9(2)5-10(8)19)16(20)13-11(21-3)6-12(22-4)14(18)15(13)23-17/h6,8-10,19H,5,7H2,1-4H3/t8?,9?,10-,17-/m1/s1
InChIKeyIGBBIPIOXITEES-XVYNBGFYSA-N
MW340.80 g/mol
LogP3.10
Rot. Bonds2

About (2R,4'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-2',5'-dimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one

(2R,4'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-2',5'-dimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one (PubChem CID 144564070) has the molecular formula C17H21ClO5 and a molecular weight of 340.80 g/mol. Its IUPAC name is (2R,4'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-2',5'-dimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one.

Molecular Properties

Compound Name(2R,4'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-2',5'-dimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one
PubChem CID144564070
Molecular FormulaC17H21ClO5
Molecular Weight340.80 g/mol
Exact Mass340.11
IUPAC Name(2R,4'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-2',5'-dimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(CC(C)[C@H](O)CC1C)C2=O
InChIInChI=1S/C17H21ClO5/c1-8-7-17(9(2)5-10(8)19)16(20)13-11(21-3)6-12(22-4)14(18)15(13)23-17/h6,8-10,19H,5,7H2,1-4H3/t8?,9?,10-,17-/m1/s1
InChIKeyIGBBIPIOXITEES-XVYNBGFYSA-N
XLogP3.10
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,4'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-2',5'-dimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-4,6-dimethoxy-3'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
CID 629676
(3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
CID 14565584
but-2-ene;(2S)-7-chloro-4,6-dimethoxy-2',3',6'-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one
CID 144564060
N-[(E)-(7-chloro-3',4,6-trimethoxy-5'-methyl-3-oxospiro[1-benzofuran-2,4'-cyclohex-2-ene]-1'-ylidene)amino]acetamide
CID 134090297
(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 67096429
(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254070
7-chloro-3'-(dimethylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163092582
(2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione
CID 118254223
(2S,3'E,5'R)-7-chloro-3'-(dimethylhydrazinylidene)-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one
CID 25171848
(3'E)-7-chloro-1'-ethylsulfanyl-3'-hydroxyimino-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one
CID 134090294
(2S,5'S,7'R)-7-chloro-5'-hydroxy-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one
CID 118254146
(2S,6'R)-4'-amino-7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methyl-3'-[methylamino(phenyl)methyl]spiro[1-benzofuran-2,1'-cyclohexane]-3-one
CID 118267088

Frequently Asked Questions

What is the IUPAC name of (2R,4'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-2',5'-dimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one?
The IUPAC name of (2R,4'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-2',5'-dimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one (CID 144564070) is (2R,4'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-2',5'-dimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one.
What is the SMILES notation for (2R,4'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-2',5'-dimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one?
The canonical SMILES for (2R,4'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-2',5'-dimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one is COc1cc(OC)c2c(c1Cl)O[C@@]1(CC(C)[C@H](O)CC1C)C2=O.
What is the InChIKey of (2R,4'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-2',5'-dimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one?
The InChIKey is IGBBIPIOXITEES-XVYNBGFYSA-N. The full InChI is InChI=1S/C17H21ClO5/c1-8-7-17(9(2)5-10(8)19)16(20)13-11(21-3)6-12(22-4)14(18)15(13)23-17/h6,8-10,19H,5,7H2,1-4H3/t8?,9?,10-,17-/m1/s1.
What are the key properties of (2R,4'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-2',5'-dimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one?
(2R,4'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-2',5'-dimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one has a molecular weight of 340.80 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-2',5'-dimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one is sourced from PubChem (CID 144564070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).