(1aS,7aS)-5-methyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid

C12H10O4 — CID 98468909

IUPAC(1aS,7aS)-5-methyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid
SMILESCc1ccc2c(c1)C(=O)[C@H]1C[C@]1(C(=O)O)O2
InChIInChI=1S/C12H10O4/c1-6-2-3-9-7(4-6)10(13)8-5-12(8,16-9)11(14)15/h2-4,8H,5H2,1H3,(H,14,15)/t8-,12+/m1/s1
InChIKeyHRMWNGJDKOEXFD-PELKAZGASA-N
MW218.21 g/mol
LogP1.41
Rot. Bonds1

About (1aS,7aS)-5-methyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid

(1aS,7aS)-5-methyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid (PubChem CID 98468909) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is (1aS,7aS)-5-methyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid.

Molecular Properties

Compound Name(1aS,7aS)-5-methyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid
PubChem CID98468909
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name(1aS,7aS)-5-methyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid
SMILESCc1ccc2c(c1)C(=O)[C@H]1C[C@]1(C(=O)O)O2
InChIInChI=1S/C12H10O4/c1-6-2-3-9-7(4-6)10(13)8-5-12(8,16-9)11(14)15/h2-4,8H,5H2,1H3,(H,14,15)/t8-,12+/m1/s1
InChIKeyHRMWNGJDKOEXFD-PELKAZGASA-N
XLogP1.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1aR,7aS)-5-fluoro-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid
CID 97034451
(1aR,7aS)-5-ethyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid
CID 97034444
methyl 5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
CID 102547389
methyl 5-fluoro-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
CID 102547387
methyl (1aS,7aS)-5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
CID 98468946
3-hydroxy-6-methyl-2,3-dihydrochromen-4-one
CID 67687788
(1aR,7aS)-7-oxo-N-phenyl-1,7a-dihydrocyclopropa[b]chromene-1a-carboxamide
CID 92849740
(1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
CID 92559651
(1'R,2S,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
CID 92559650
9a-hydroxy-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-anthracene-9,10-dione
CID 71069213
2-methyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
CID 110478514
(1'S,2R,4'R)-6-methylspiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
CID 95857515

Frequently Asked Questions

What is the IUPAC name of (1aS,7aS)-5-methyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid?
The IUPAC name of (1aS,7aS)-5-methyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid (CID 98468909) is (1aS,7aS)-5-methyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid.
What is the SMILES notation for (1aS,7aS)-5-methyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid?
The canonical SMILES for (1aS,7aS)-5-methyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid is Cc1ccc2c(c1)C(=O)[C@H]1C[C@]1(C(=O)O)O2.
What is the InChIKey of (1aS,7aS)-5-methyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid?
The InChIKey is HRMWNGJDKOEXFD-PELKAZGASA-N. The full InChI is InChI=1S/C12H10O4/c1-6-2-3-9-7(4-6)10(13)8-5-12(8,16-9)11(14)15/h2-4,8H,5H2,1H3,(H,14,15)/t8-,12+/m1/s1.
What are the key properties of (1aS,7aS)-5-methyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid?
(1aS,7aS)-5-methyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid has a molecular weight of 218.21 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7aS)-5-methyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid is sourced from PubChem (CID 98468909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).