(2S)-7-chloro-1'-hydroxy-4-[2-(oxan-2-yloxy)ethoxy]-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbaldehyde

C21H21ClO8 — CID 137467487

IUPAC(2S)-7-chloro-1'-hydroxy-4-[2-(oxan-2-yloxy)ethoxy]-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbaldehyde
SMILESO=Cc1cc(OCCOC2CCCCO2)c2c(c1Cl)O[C@]1(CCC(=O)C=C1O)C2=O
InChIInChI=1S/C21H21ClO8/c22-18-12(11-23)9-14(27-7-8-29-16-3-1-2-6-28-16)17-19(18)30-21(20(17)26)5-4-13(24)10-15(21)25/h9-11,16,25H,1-8H2/t16?,21-/m0/s1
InChIKeyYXGQVKHETZOLMS-MRNPHLECSA-N
MW436.84 g/mol
LogP3.19
Rot. Bonds6

About (2S)-7-chloro-1'-hydroxy-4-[2-(oxan-2-yloxy)ethoxy]-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbaldehyde

(2S)-7-chloro-1'-hydroxy-4-[2-(oxan-2-yloxy)ethoxy]-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbaldehyde (PubChem CID 137467487) has the molecular formula C21H21ClO8 and a molecular weight of 436.84 g/mol. Its IUPAC name is (2S)-7-chloro-1'-hydroxy-4-[2-(oxan-2-yloxy)ethoxy]-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbaldehyde.

Molecular Properties

Compound Name(2S)-7-chloro-1'-hydroxy-4-[2-(oxan-2-yloxy)ethoxy]-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbaldehyde
PubChem CID137467487
Molecular FormulaC21H21ClO8
Molecular Weight436.84 g/mol
Exact Mass436.09
IUPAC Name(2S)-7-chloro-1'-hydroxy-4-[2-(oxan-2-yloxy)ethoxy]-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbaldehyde
SMILESO=Cc1cc(OCCOC2CCCCO2)c2c(c1Cl)O[C@]1(CCC(=O)C=C1O)C2=O
InChIInChI=1S/C21H21ClO8/c22-18-12(11-23)9-14(27-7-8-29-16-3-1-2-6-28-16)17-19(18)30-21(20(17)26)5-4-13(24)10-15(21)25/h9-11,16,25H,1-8H2/t16?,21-/m0/s1
InChIKeyYXGQVKHETZOLMS-MRNPHLECSA-N
XLogP3.19
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.84
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-7-chloro-1'-hydroxy-4-[2-(oxan-2-yloxy)ethoxy]-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbaldehyde 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-3'-hydroxy-6-methoxy-4-[2-(oxan-2-yloxy)ethoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 137467491
2-chloro-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 146457189
methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate
CID 72616107
[(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-[2-(2-chloro-4-phenoxyphenoxy)ethoxy]oxane
CID 10760189
2-(4-hydroxyoxan-4-yl)-6-[2-(oxan-2-yloxy)ethoxy]-1H-pyridin-4-one
CID 118948766
2-[2-chloro-3-fluoro-6-(methylaminomethyl)-5-phenoxyphenyl]-3-fluoro-4-[2-(oxan-2-yloxy)ethoxy]benzaldehyde;N-methylmethanamine
CID 156855694
methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 126507881
2-[2-(2-bromophenoxy)ethoxy]oxane
CID 11087925
3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal
CID 137354800
2-hydroxy-1-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
CID 71216693
(2Z)-1-acetyl-2-[[3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methylidene]indol-3-one
CID 177077658

Frequently Asked Questions

What is the IUPAC name of (2S)-7-chloro-1'-hydroxy-4-[2-(oxan-2-yloxy)ethoxy]-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbaldehyde?
The IUPAC name of (2S)-7-chloro-1'-hydroxy-4-[2-(oxan-2-yloxy)ethoxy]-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbaldehyde (CID 137467487) is (2S)-7-chloro-1'-hydroxy-4-[2-(oxan-2-yloxy)ethoxy]-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbaldehyde.
What is the SMILES notation for (2S)-7-chloro-1'-hydroxy-4-[2-(oxan-2-yloxy)ethoxy]-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbaldehyde?
The canonical SMILES for (2S)-7-chloro-1'-hydroxy-4-[2-(oxan-2-yloxy)ethoxy]-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbaldehyde is O=Cc1cc(OCCOC2CCCCO2)c2c(c1Cl)O[C@]1(CCC(=O)C=C1O)C2=O.
What is the InChIKey of (2S)-7-chloro-1'-hydroxy-4-[2-(oxan-2-yloxy)ethoxy]-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbaldehyde?
The InChIKey is YXGQVKHETZOLMS-MRNPHLECSA-N. The full InChI is InChI=1S/C21H21ClO8/c22-18-12(11-23)9-14(27-7-8-29-16-3-1-2-6-28-16)17-19(18)30-21(20(17)26)5-4-13(24)10-15(21)25/h9-11,16,25H,1-8H2/t16?,21-/m0/s1.
What are the key properties of (2S)-7-chloro-1'-hydroxy-4-[2-(oxan-2-yloxy)ethoxy]-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbaldehyde?
(2S)-7-chloro-1'-hydroxy-4-[2-(oxan-2-yloxy)ethoxy]-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbaldehyde has a molecular weight of 436.84 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-chloro-1'-hydroxy-4-[2-(oxan-2-yloxy)ethoxy]-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbaldehyde is sourced from PubChem (CID 137467487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).