7-chloro-3'-hydroxy-6-methoxy-4-[2-(oxan-2-yloxy)ethoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

C21H23ClO8 — CID 137467491

IUPAC7-chloro-3'-hydroxy-6-methoxy-4-[2-(oxan-2-yloxy)ethoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OCCOC2CCCCO2)c2c(c1Cl)OC1(CCC(=O)C=C1O)C2=O
InChIInChI=1S/C21H23ClO8/c1-26-14-11-13(27-8-9-29-16-4-2-3-7-28-16)17-19(18(14)22)30-21(20(17)25)6-5-12(23)10-15(21)24/h10-11,16,24H,2-9H2,1H3
InChIKeyAXUSZDUPOFTUSA-UHFFFAOYSA-N
MW438.86 g/mol
LogP3.39
Rot. Bonds6

About 7-chloro-3'-hydroxy-6-methoxy-4-[2-(oxan-2-yloxy)ethoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

7-chloro-3'-hydroxy-6-methoxy-4-[2-(oxan-2-yloxy)ethoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 137467491) has the molecular formula C21H23ClO8 and a molecular weight of 438.86 g/mol. Its IUPAC name is 7-chloro-3'-hydroxy-6-methoxy-4-[2-(oxan-2-yloxy)ethoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name7-chloro-3'-hydroxy-6-methoxy-4-[2-(oxan-2-yloxy)ethoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID137467491
Molecular FormulaC21H23ClO8
Molecular Weight438.86 g/mol
Exact Mass438.11
IUPAC Name7-chloro-3'-hydroxy-6-methoxy-4-[2-(oxan-2-yloxy)ethoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OCCOC2CCCCO2)c2c(c1Cl)OC1(CCC(=O)C=C1O)C2=O
InChIInChI=1S/C21H23ClO8/c1-26-14-11-13(27-8-9-29-16-4-2-3-7-28-16)17-19(18(14)22)30-21(20(17)25)6-5-12(23)10-15(21)24/h10-11,16,24H,2-9H2,1H3
InChIKeyAXUSZDUPOFTUSA-UHFFFAOYSA-N
XLogP3.39
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-7-chloro-1'-hydroxy-4-[2-(oxan-2-yloxy)ethoxy]-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbaldehyde
CID 137467487
[(Z)-1-aminoethylideneamino] 2-chloro-3-hydroxy-4-[(1R,4E,8R)-4-methoxy-8-methyl-6-oxocyclooct-4-ene-1-carbonyl]-5-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 174137346
2-chloro-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 146457189
(2S)-2-[3-(2-methoxyphenoxy)propoxy]oxane
CID 100761288
(3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
CID 14565584
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 25171427
methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 126507881
(2R,5'R)-7-chloro-5'-ethyl-4,6-dimethoxy-3'-methylsulfinylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 10810923
2-[2-(2-chloro-4-phenoxyphenoxy)ethoxy]oxane
CID 10760189
7-chloro-4,6-dimethoxy-5'-methyl-3'-(oxolan-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163092909
3-amino-4-(2-chloro-5-methoxyphenoxy)-5-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 67553942
2-(4-hydroxyoxan-4-yl)-6-[2-(oxan-2-yloxy)ethoxy]-1H-pyridin-4-one
CID 118948766

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3'-hydroxy-6-methoxy-4-[2-(oxan-2-yloxy)ethoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of 7-chloro-3'-hydroxy-6-methoxy-4-[2-(oxan-2-yloxy)ethoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 137467491) is 7-chloro-3'-hydroxy-6-methoxy-4-[2-(oxan-2-yloxy)ethoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for 7-chloro-3'-hydroxy-6-methoxy-4-[2-(oxan-2-yloxy)ethoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for 7-chloro-3'-hydroxy-6-methoxy-4-[2-(oxan-2-yloxy)ethoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is COc1cc(OCCOC2CCCCO2)c2c(c1Cl)OC1(CCC(=O)C=C1O)C2=O.
What is the InChIKey of 7-chloro-3'-hydroxy-6-methoxy-4-[2-(oxan-2-yloxy)ethoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is AXUSZDUPOFTUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO8/c1-26-14-11-13(27-8-9-29-16-4-2-3-7-28-16)17-19(18(14)22)30-21(20(17)25)6-5-12(23)10-15(21)24/h10-11,16,24H,2-9H2,1H3.
What are the key properties of 7-chloro-3'-hydroxy-6-methoxy-4-[2-(oxan-2-yloxy)ethoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
7-chloro-3'-hydroxy-6-methoxy-4-[2-(oxan-2-yloxy)ethoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 438.86 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3'-hydroxy-6-methoxy-4-[2-(oxan-2-yloxy)ethoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 137467491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).