(1R,3aS,8bR)-7-chloro-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid

C13H11ClO4 — CID 10754263

IUPAC(1R,3aS,8bR)-7-chloro-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid
SMILESC[C@]12Cc3ccc(Cl)cc3[C@H]1[C@H](C(=O)O)C(=O)O2
InChIInChI=1S/C13H11ClO4/c1-13-5-6-2-3-7(14)4-8(6)10(13)9(11(15)16)12(17)18-13/h2-4,9-10H,5H2,1H3,(H,15,16)/t9-,10+,13+/m1/s1
InChIKeyBFUKVLIGQWVIBW-NRUUGDAUSA-N
MW266.68 g/mol
LogP2.00
Rot. Bonds1

About (1R,3aS,8bR)-7-chloro-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid

(1R,3aS,8bR)-7-chloro-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid (PubChem CID 10754263) has the molecular formula C13H11ClO4 and a molecular weight of 266.68 g/mol. Its IUPAC name is (1R,3aS,8bR)-7-chloro-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3aS,8bR)-7-chloro-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid
PubChem CID10754263
Molecular FormulaC13H11ClO4
Molecular Weight266.68 g/mol
Exact Mass266.03
IUPAC Name(1R,3aS,8bR)-7-chloro-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid
SMILESC[C@]12Cc3ccc(Cl)cc3[C@H]1[C@H](C(=O)O)C(=O)O2
InChIInChI=1S/C13H11ClO4/c1-13-5-6-2-3-7(14)4-8(6)10(13)9(11(15)16)12(17)18-13/h2-4,9-10H,5H2,1H3,(H,15,16)/t9-,10+,13+/m1/s1
InChIKeyBFUKVLIGQWVIBW-NRUUGDAUSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1R,3aS,8bR)-7-(4-chlorophenyl)-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid
CID 101098502
methyl (3aS,8bR)-7-chloro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 89472088
9-chloro-5,5-dimethyl-6,10b-dihydro-[1,3]oxazolo[2,3-a]isoquinoline-2,3-dione
CID 10730427
7-chloro-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115057000
1-benzyl-3-(7-chloro-3,3-dimethyl-1,4-dihydroisochromen-1-yl)pyridin-2-one
CID 56986577
3-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)amino]propan-1-ol
CID 83067295
6-chloro-N-(2-chloroprop-2-enyl)-2,2-dimethyl-1,3-dihydroinden-1-amine
CID 113464540
6-chloro-2,2-dimethyl-3H-1-benzofuran
CID 13333889
5-(2-amino-5-chlorophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid
CID 89155089
6-chloro-2-oxo-3,4-dihydrochromene-3-carboxylic acid
CID 175653078
4-amino-6-chloro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydrochloride
CID 70448730
(3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 7464521

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,8bR)-7-chloro-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid?
The IUPAC name of (1R,3aS,8bR)-7-chloro-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid (CID 10754263) is (1R,3aS,8bR)-7-chloro-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid.
What is the SMILES notation for (1R,3aS,8bR)-7-chloro-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid?
The canonical SMILES for (1R,3aS,8bR)-7-chloro-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid is C[C@]12Cc3ccc(Cl)cc3[C@H]1[C@H](C(=O)O)C(=O)O2.
What is the InChIKey of (1R,3aS,8bR)-7-chloro-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid?
The InChIKey is BFUKVLIGQWVIBW-NRUUGDAUSA-N. The full InChI is InChI=1S/C13H11ClO4/c1-13-5-6-2-3-7(14)4-8(6)10(13)9(11(15)16)12(17)18-13/h2-4,9-10H,5H2,1H3,(H,15,16)/t9-,10+,13+/m1/s1.
What are the key properties of (1R,3aS,8bR)-7-chloro-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid?
(1R,3aS,8bR)-7-chloro-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid has a molecular weight of 266.68 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,8bR)-7-chloro-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid is sourced from PubChem (CID 10754263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).