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

C23H21ClO6 — CID 56950846

IUPAC(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(OCc3ccccc3)C[C@H]1C)C2=O
InChIInChI=1S/C23H21ClO6/c1-13-9-15(29-12-14-7-5-4-6-8-14)10-18(25)23(13)22(26)19-16(27-2)11-17(28-3)20(24)21(19)30-23/h4-8,10-11,13H,9,12H2,1-3H3/t13-,23+/m1/s1
InChIKeySPYONLUZMGZZAO-ZLOXQWCVSA-N
MW428.87 g/mol
LogP4.38
Rot. Bonds5

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

(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 56950846) has the molecular formula C23H21ClO6 and a molecular weight of 428.87 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
PubChem CID56950846
Molecular FormulaC23H21ClO6
Molecular Weight428.87 g/mol
Exact Mass428.10
IUPAC Name(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(OCc3ccccc3)C[C@H]1C)C2=O
InChIInChI=1S/C23H21ClO6/c1-13-9-15(29-12-14-7-5-4-6-8-14)10-18(25)23(13)22(26)19-16(27-2)11-17(28-3)20(24)21(19)30-23/h4-8,10-11,13H,9,12H2,1-3H3/t13-,23+/m1/s1
InChIKeySPYONLUZMGZZAO-ZLOXQWCVSA-N
XLogP4.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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'-(pyridin-3-ylmethoxy)spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 56950706
7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 91564943
7-chloro-3'-(dimethylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163092582
7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163093254
(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254070
(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
(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,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(2-pyridin-2-ylethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 127253107
(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 67096429
(2S,3'R,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3'-phenylspiro[1-benzofuran-2,5'-2,3,6,7-tetrahydro-1-benzofuran]-3,4'-dione
CID 118254103
(2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione
CID 118254223

Frequently Asked Questions

What is the IUPAC name of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 56950846) is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(OCc3ccccc3)C[C@H]1C)C2=O.
What is the InChIKey of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The InChIKey is SPYONLUZMGZZAO-ZLOXQWCVSA-N. The full InChI is InChI=1S/C23H21ClO6/c1-13-9-15(29-12-14-7-5-4-6-8-14)10-18(25)23(13)22(26)19-16(27-2)11-17(28-3)20(24)21(19)30-23/h4-8,10-11,13H,9,12H2,1-3H3/t13-,23+/m1/s1.
What are the key properties of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 428.87 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 56950846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).