(2R,5'R)-7-chloro-5'-ethyl-4,6-dimethoxy-3'-methylsulfinylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

C18H19ClO6S — CID 10810923

IUPAC(2R,5'R)-7-chloro-5'-ethyl-4,6-dimethoxy-3'-methylsulfinylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCC[C@@H]1CC(=O)C=C(S(C)=O)[C@@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChIInChI=1S/C18H19ClO6S/c1-5-9-6-10(20)7-13(26(4)22)18(9)17(21)14-11(23-2)8-12(24-3)15(19)16(14)25-18/h7-9H,5-6H2,1-4H3/t9-,18+,26?/m1/s1
InChIKeyBNCQTUMFSJPTOG-DJWBADGCSA-N
MW398.86 g/mol
LogP2.93
Rot. Bonds4

About (2R,5'R)-7-chloro-5'-ethyl-4,6-dimethoxy-3'-methylsulfinylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

(2R,5'R)-7-chloro-5'-ethyl-4,6-dimethoxy-3'-methylsulfinylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 10810923) has the molecular formula C18H19ClO6S and a molecular weight of 398.86 g/mol. Its IUPAC name is (2R,5'R)-7-chloro-5'-ethyl-4,6-dimethoxy-3'-methylsulfinylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name(2R,5'R)-7-chloro-5'-ethyl-4,6-dimethoxy-3'-methylsulfinylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID10810923
Molecular FormulaC18H19ClO6S
Molecular Weight398.86 g/mol
Exact Mass398.06
IUPAC Name(2R,5'R)-7-chloro-5'-ethyl-4,6-dimethoxy-3'-methylsulfinylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCC[C@@H]1CC(=O)C=C(S(C)=O)[C@@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChIInChI=1S/C18H19ClO6S/c1-5-9-6-10(20)7-13(26(4)22)18(9)17(21)14-11(23-2)8-12(24-3)15(19)16(14)25-18/h7-9H,5-6H2,1-4H3/t9-,18+,26?/m1/s1
InChIKeyBNCQTUMFSJPTOG-DJWBADGCSA-N
XLogP2.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.86
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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-4,6-dimethoxy-5'-methyl-3'-pyrrolidin-1-ylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 633724
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 25171427
(2S,5'R)-7-chloro-3'-[2-(3,5-dichlorophenyl)hydrazinyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254211
7-chloro-3'-(dimethylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163092582
3'-butoxy-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 23424321
7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 91564943
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[methyl(pyridin-2-yl)amino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254226
(2S,3'E,5'R)-7-chloro-3'-(dimethylhydrazinylidene)-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one
CID 25171848
(2S,5'R)-3'-[(4-butoxyphenyl)methoxy]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 46844083
(3'E)-7-chloro-1'-ethylsulfanyl-3'-hydroxyimino-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one
CID 134090294

Frequently Asked Questions

What is the IUPAC name of (2R,5'R)-7-chloro-5'-ethyl-4,6-dimethoxy-3'-methylsulfinylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of (2R,5'R)-7-chloro-5'-ethyl-4,6-dimethoxy-3'-methylsulfinylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 10810923) is (2R,5'R)-7-chloro-5'-ethyl-4,6-dimethoxy-3'-methylsulfinylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for (2R,5'R)-7-chloro-5'-ethyl-4,6-dimethoxy-3'-methylsulfinylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for (2R,5'R)-7-chloro-5'-ethyl-4,6-dimethoxy-3'-methylsulfinylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is CC[C@@H]1CC(=O)C=C(S(C)=O)[C@@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O.
What is the InChIKey of (2R,5'R)-7-chloro-5'-ethyl-4,6-dimethoxy-3'-methylsulfinylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is BNCQTUMFSJPTOG-DJWBADGCSA-N. The full InChI is InChI=1S/C18H19ClO6S/c1-5-9-6-10(20)7-13(26(4)22)18(9)17(21)14-11(23-2)8-12(24-3)15(19)16(14)25-18/h7-9H,5-6H2,1-4H3/t9-,18+,26?/m1/s1.
What are the key properties of (2R,5'R)-7-chloro-5'-ethyl-4,6-dimethoxy-3'-methylsulfinylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
(2R,5'R)-7-chloro-5'-ethyl-4,6-dimethoxy-3'-methylsulfinylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 398.86 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5'R)-7-chloro-5'-ethyl-4,6-dimethoxy-3'-methylsulfinylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 10810923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).