7-hydroxy-5,6-dimethyl-2-oxochromene-3-carbaldehyde

C12H10O4 — CID 77050766

IUPAC7-hydroxy-5,6-dimethyl-2-oxochromene-3-carbaldehyde
SMILESCc1c(O)cc2oc(=O)c(C=O)cc2c1C
InChIInChI=1S/C12H10O4/c1-6-7(2)10(14)4-11-9(6)3-8(5-13)12(15)16-11/h3-5,14H,1-2H3
InChIKeyBAVMBXSVMKUVJX-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.93
Rot. Bonds1

About 7-hydroxy-5,6-dimethyl-2-oxochromene-3-carbaldehyde

7-hydroxy-5,6-dimethyl-2-oxochromene-3-carbaldehyde (PubChem CID 77050766) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 7-hydroxy-5,6-dimethyl-2-oxochromene-3-carbaldehyde.

Molecular Properties

Compound Name7-hydroxy-5,6-dimethyl-2-oxochromene-3-carbaldehyde
PubChem CID77050766
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name7-hydroxy-5,6-dimethyl-2-oxochromene-3-carbaldehyde
SMILESCc1c(O)cc2oc(=O)c(C=O)cc2c1C
InChIInChI=1S/C12H10O4/c1-6-7(2)10(14)4-11-9(6)3-8(5-13)12(15)16-11/h3-5,14H,1-2H3
InChIKeyBAVMBXSVMKUVJX-UHFFFAOYSA-N
XLogP1.93
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-3,4-dimethyl-2-oxochromene-6-sulfonyl chloride
CID 121006290
3,6-diethyl-7-hydroxy-4-methylchromen-2-one
CID 5348013
ethyl (E)-3-(5,6,7-trimethyl-2-oxochromen-3-yl)prop-2-enoate
CID 66560052
2,3,5,6-tetramethylfuro[3,2-g]chromen-7-one
CID 707707
3,4,7-trihydroxy-6-methylchromen-2-one
CID 156582420
6-hydroxy-4,7-dimethyl-3-propylchromen-2-one
CID 3066744
4,6-dihydroxy-3,7-dimethylchromen-2-one
CID 102497049
7-hydroxy-4-methyl-6-nitro-2-oxochromene-3-carbonitrile
CID 71415877
7-hydroxy-3,4-dimethyl-6-phenylmethoxychromen-2-one
CID 10685346
3,6,7-trihydroxy-2-methyl-9-oxoxanthen-1-olate
CID 143807466
2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde
CID 11148965
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-methylchromen-2-one
CID 90933686

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5,6-dimethyl-2-oxochromene-3-carbaldehyde?
The IUPAC name of 7-hydroxy-5,6-dimethyl-2-oxochromene-3-carbaldehyde (CID 77050766) is 7-hydroxy-5,6-dimethyl-2-oxochromene-3-carbaldehyde.
What is the SMILES notation for 7-hydroxy-5,6-dimethyl-2-oxochromene-3-carbaldehyde?
The canonical SMILES for 7-hydroxy-5,6-dimethyl-2-oxochromene-3-carbaldehyde is Cc1c(O)cc2oc(=O)c(C=O)cc2c1C.
What is the InChIKey of 7-hydroxy-5,6-dimethyl-2-oxochromene-3-carbaldehyde?
The InChIKey is BAVMBXSVMKUVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-6-7(2)10(14)4-11-9(6)3-8(5-13)12(15)16-11/h3-5,14H,1-2H3.
What are the key properties of 7-hydroxy-5,6-dimethyl-2-oxochromene-3-carbaldehyde?
7-hydroxy-5,6-dimethyl-2-oxochromene-3-carbaldehyde has a molecular weight of 218.21 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5,6-dimethyl-2-oxochromene-3-carbaldehyde is sourced from PubChem (CID 77050766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).