(4S)-6,8-dihydroxy-4,7-dimethyl-3-methylidene-1-oxo-4H-isochromene-5-carbaldehyde

C13H12O5 — CID 162927047

IUPAC(4S)-6,8-dihydroxy-4,7-dimethyl-3-methylidene-1-oxo-4H-isochromene-5-carbaldehyde
SMILESC=C1OC(=O)c2c(O)c(C)c(O)c(C=O)c2[C@@H]1C
InChIInChI=1S/C13H12O5/c1-5-7(3)18-13(17)10-9(5)8(4-14)11(15)6(2)12(10)16/h4-5,15-16H,3H2,1-2H3/t5-/m1/s1
InChIKeyMKXPEMIYFLKLRY-RXMQYKEDSA-N
MW248.23 g/mol
LogP2.01
Rot. Bonds1

About (4S)-6,8-dihydroxy-4,7-dimethyl-3-methylidene-1-oxo-4H-isochromene-5-carbaldehyde

(4S)-6,8-dihydroxy-4,7-dimethyl-3-methylidene-1-oxo-4H-isochromene-5-carbaldehyde (PubChem CID 162927047) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is (4S)-6,8-dihydroxy-4,7-dimethyl-3-methylidene-1-oxo-4H-isochromene-5-carbaldehyde.

Molecular Properties

Compound Name(4S)-6,8-dihydroxy-4,7-dimethyl-3-methylidene-1-oxo-4H-isochromene-5-carbaldehyde
PubChem CID162927047
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name(4S)-6,8-dihydroxy-4,7-dimethyl-3-methylidene-1-oxo-4H-isochromene-5-carbaldehyde
SMILESC=C1OC(=O)c2c(O)c(C)c(O)c(C=O)c2[C@@H]1C
InChIInChI=1S/C13H12O5/c1-5-7(3)18-13(17)10-9(5)8(4-14)11(15)6(2)12(10)16/h4-5,15-16H,3H2,1-2H3/t5-/m1/s1
InChIKeyMKXPEMIYFLKLRY-RXMQYKEDSA-N
XLogP2.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,6,7-trimethyl-1,3-dioxo-2-benzofuran-5-carbaldehyde
CID 148933792
2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
CID 162952176
2-ethyl-4,6-dihydroxy-3,5-dimethylbenzaldehyde
CID 102189647
13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde
CID 118343578
(17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
CID 162999791
8-chloro-1-hydroxy-9-methoxy-3,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carbaldehyde
CID 579118
8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
CID 162913244
3-formyl-2,4,6-trihydroxy-5-methylbenzoic acid
CID 175200191
5-hydroxy-7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carbaldehyde
CID 19901298
methyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate
CID 163046834
ethane;3-hydroxy-9-methyl-9H-fluorene-4-carbaldehyde
CID 91189809
6-hydroxy-2,4-dimethyl-3-phenylbenzaldehyde
CID 45097937

Frequently Asked Questions

What is the IUPAC name of (4S)-6,8-dihydroxy-4,7-dimethyl-3-methylidene-1-oxo-4H-isochromene-5-carbaldehyde?
The IUPAC name of (4S)-6,8-dihydroxy-4,7-dimethyl-3-methylidene-1-oxo-4H-isochromene-5-carbaldehyde (CID 162927047) is (4S)-6,8-dihydroxy-4,7-dimethyl-3-methylidene-1-oxo-4H-isochromene-5-carbaldehyde.
What is the SMILES notation for (4S)-6,8-dihydroxy-4,7-dimethyl-3-methylidene-1-oxo-4H-isochromene-5-carbaldehyde?
The canonical SMILES for (4S)-6,8-dihydroxy-4,7-dimethyl-3-methylidene-1-oxo-4H-isochromene-5-carbaldehyde is C=C1OC(=O)c2c(O)c(C)c(O)c(C=O)c2[C@@H]1C.
What is the InChIKey of (4S)-6,8-dihydroxy-4,7-dimethyl-3-methylidene-1-oxo-4H-isochromene-5-carbaldehyde?
The InChIKey is MKXPEMIYFLKLRY-RXMQYKEDSA-N. The full InChI is InChI=1S/C13H12O5/c1-5-7(3)18-13(17)10-9(5)8(4-14)11(15)6(2)12(10)16/h4-5,15-16H,3H2,1-2H3/t5-/m1/s1.
What are the key properties of (4S)-6,8-dihydroxy-4,7-dimethyl-3-methylidene-1-oxo-4H-isochromene-5-carbaldehyde?
(4S)-6,8-dihydroxy-4,7-dimethyl-3-methylidene-1-oxo-4H-isochromene-5-carbaldehyde has a molecular weight of 248.23 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6,8-dihydroxy-4,7-dimethyl-3-methylidene-1-oxo-4H-isochromene-5-carbaldehyde is sourced from PubChem (CID 162927047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).