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

C16H16ClNO5 — CID 118254070

IUPAC(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(N)=CC(=O)C[C@H]1C
InChIInChI=1S/C16H16ClNO5/c1-7-4-8(19)5-11(18)16(7)15(20)12-9(21-2)6-10(22-3)13(17)14(12)23-16/h5-7H,4,18H2,1-3H3/t7-,16+/m1/s1
InChIKeyGKOSRFNFMMGSKM-QZTNRIJFSA-N
MW337.76 g/mol
LogP2.12
Rot. Bonds2

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

(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 118254070) has the molecular formula C16H16ClNO5 and a molecular weight of 337.76 g/mol. Its IUPAC name is (2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID118254070
Molecular FormulaC16H16ClNO5
Molecular Weight337.76 g/mol
Exact Mass337.07
IUPAC Name(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(N)=CC(=O)C[C@H]1C
InChIInChI=1S/C16H16ClNO5/c1-7-4-8(19)5-11(18)16(7)15(20)12-9(21-2)6-10(22-3)13(17)14(12)23-16/h5-7H,4,18H2,1-3H3/t7-,16+/m1/s1
InChIKeyGKOSRFNFMMGSKM-QZTNRIJFSA-N
XLogP2.12
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 52.12
H-Bond Donors ≤ 51
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
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-3'-[2-(3,5-dichlorophenyl)hydrazinyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254211
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 25171427
7-chloro-3'-(dimethylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163092582
(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,5'R)-7-chloro-3'-[(2-iodophenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 46843963
(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
7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 91564943
3'-butoxy-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 23424321
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 56950846

Frequently Asked Questions

What is the IUPAC name of (2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of (2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 118254070) is (2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for (2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for (2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(N)=CC(=O)C[C@H]1C.
What is the InChIKey of (2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is GKOSRFNFMMGSKM-QZTNRIJFSA-N. The full InChI is InChI=1S/C16H16ClNO5/c1-7-4-8(19)5-11(18)16(7)15(20)12-9(21-2)6-10(22-3)13(17)14(12)23-16/h5-7H,4,18H2,1-3H3/t7-,16+/m1/s1.
What are the key properties of (2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 337.76 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 118254070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).