(1aR,6aS)-6-oxo-6a-phenylindeno[1,2-b]oxirene-1a-carboxylic acid

C16H10O4 — CID 98144684

IUPAC(1aR,6aS)-6-oxo-6a-phenylindeno[1,2-b]oxirene-1a-carboxylic acid
SMILESO=C(O)[C@]12O[C@]1(c1ccccc1)C(=O)c1ccccc12
InChIInChI=1S/C16H10O4/c17-13-11-8-4-5-9-12(11)16(14(18)19)15(13,20-16)10-6-2-1-3-7-10/h1-9H,(H,18,19)/t15-,16+/m1/s1
InChIKeyHCYAPSYWRHYDRK-CVEARBPZSA-N
MW266.25 g/mol
LogP2.09
Rot. Bonds2

About (1aR,6aS)-6-oxo-6a-phenylindeno[1,2-b]oxirene-1a-carboxylic acid

(1aR,6aS)-6-oxo-6a-phenylindeno[1,2-b]oxirene-1a-carboxylic acid (PubChem CID 98144684) has the molecular formula C16H10O4 and a molecular weight of 266.25 g/mol. Its IUPAC name is (1aR,6aS)-6-oxo-6a-phenylindeno[1,2-b]oxirene-1a-carboxylic acid.

Molecular Properties

Compound Name(1aR,6aS)-6-oxo-6a-phenylindeno[1,2-b]oxirene-1a-carboxylic acid
PubChem CID98144684
Molecular FormulaC16H10O4
Molecular Weight266.25 g/mol
Exact Mass266.06
IUPAC Name(1aR,6aS)-6-oxo-6a-phenylindeno[1,2-b]oxirene-1a-carboxylic acid
SMILESO=C(O)[C@]12O[C@]1(c1ccccc1)C(=O)c1ccccc12
InChIInChI=1S/C16H10O4/c17-13-11-8-4-5-9-12(11)16(14(18)19)15(13,20-16)10-6-2-1-3-7-10/h1-9H,(H,18,19)/t15-,16+/m1/s1
InChIKeyHCYAPSYWRHYDRK-CVEARBPZSA-N
XLogP2.09
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1aR,6aS)-6a-naphthalen-1-yl-1a-phenylindeno[1,2-b]oxiren-6-one
CID 6581292
(1aS,6aR)-6a-naphthalen-1-yl-1a-phenylindeno[1,2-b]oxiren-6-one
CID 98130797
ethyl (1aR,7aS)-7a-(4-ethylphenyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 7460050
(1S,9S,10R)-10-tert-butyl-1,9-diphenyl-12-sulfanylidene-13-oxa-11-thia-12λ5-phosphatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one
CID 102008224
3-hydroxy-3-phenyl-2-benzofuran-1-one
CID 12677389
1-bromo-2-hydroxy-2-methyl-3-oxoindene-1-carboxylic acid
CID 609537
2,2,3,3-tetrahydroxyinden-1-one
CID 141431232
4,4,5,5-tetraphenyl-1,3-dioxolan-2-one
CID 86177862
8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one
CID 13182754
4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-ium 2-oxide
CID 10764148
4-[(1R,9S,10S,14S)-8,11,13-trioxo-1,9-diphenyl-15-oxa-12-azatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-trien-12-yl]benzoate
CID 11885731
4-[(1S,9R,10S,14R)-8,11,13-trioxo-1,9-diphenyl-15-oxa-12-azatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-trien-12-yl]benzoate
CID 7154798

Frequently Asked Questions

What is the IUPAC name of (1aR,6aS)-6-oxo-6a-phenylindeno[1,2-b]oxirene-1a-carboxylic acid?
The IUPAC name of (1aR,6aS)-6-oxo-6a-phenylindeno[1,2-b]oxirene-1a-carboxylic acid (CID 98144684) is (1aR,6aS)-6-oxo-6a-phenylindeno[1,2-b]oxirene-1a-carboxylic acid.
What is the SMILES notation for (1aR,6aS)-6-oxo-6a-phenylindeno[1,2-b]oxirene-1a-carboxylic acid?
The canonical SMILES for (1aR,6aS)-6-oxo-6a-phenylindeno[1,2-b]oxirene-1a-carboxylic acid is O=C(O)[C@]12O[C@]1(c1ccccc1)C(=O)c1ccccc12.
What is the InChIKey of (1aR,6aS)-6-oxo-6a-phenylindeno[1,2-b]oxirene-1a-carboxylic acid?
The InChIKey is HCYAPSYWRHYDRK-CVEARBPZSA-N. The full InChI is InChI=1S/C16H10O4/c17-13-11-8-4-5-9-12(11)16(14(18)19)15(13,20-16)10-6-2-1-3-7-10/h1-9H,(H,18,19)/t15-,16+/m1/s1.
What are the key properties of (1aR,6aS)-6-oxo-6a-phenylindeno[1,2-b]oxirene-1a-carboxylic acid?
(1aR,6aS)-6-oxo-6a-phenylindeno[1,2-b]oxirene-1a-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,6aS)-6-oxo-6a-phenylindeno[1,2-b]oxirene-1a-carboxylic acid is sourced from PubChem (CID 98144684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).