(1aR,7bS)-5,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid

C11H8F2O3 — CID 67175553

IUPAC(1aR,7bS)-5,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid
SMILESO=C(O)C1[C@H]2c3c(F)cc(F)cc3OC[C@@H]12
InChIInChI=1S/C11H8F2O3/c12-4-1-6(13)10-7(2-4)16-3-5-8(10)9(5)11(14)15/h1-2,5,8-9H,3H2,(H,14,15)/t5-,8+,9?/m1/s1
InChIKeyZIIQTWZTHIESEA-NKGBTQRXSA-N
MW226.18 g/mol
LogP1.77
Rot. Bonds1

About (1aR,7bS)-5,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid

(1aR,7bS)-5,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid (PubChem CID 67175553) has the molecular formula C11H8F2O3 and a molecular weight of 226.18 g/mol. Its IUPAC name is (1aR,7bS)-5,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid.

Molecular Properties

Compound Name(1aR,7bS)-5,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid
PubChem CID67175553
Molecular FormulaC11H8F2O3
Molecular Weight226.18 g/mol
Exact Mass226.04
IUPAC Name(1aR,7bS)-5,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid
SMILESO=C(O)C1[C@H]2c3c(F)cc(F)cc3OC[C@@H]12
InChIInChI=1S/C11H8F2O3/c12-4-1-6(13)10-7(2-4)16-3-5-8(10)9(5)11(14)15/h1-2,5,8-9H,3H2,(H,14,15)/t5-,8+,9?/m1/s1
InChIKeyZIIQTWZTHIESEA-NKGBTQRXSA-N
XLogP1.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1aR,7bS)-5,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid?
The IUPAC name of (1aR,7bS)-5,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid (CID 67175553) is (1aR,7bS)-5,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid.
What is the SMILES notation for (1aR,7bS)-5,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid?
The canonical SMILES for (1aR,7bS)-5,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid is O=C(O)C1[C@H]2c3c(F)cc(F)cc3OC[C@@H]12.
What is the InChIKey of (1aR,7bS)-5,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid?
The InChIKey is ZIIQTWZTHIESEA-NKGBTQRXSA-N. The full InChI is InChI=1S/C11H8F2O3/c12-4-1-6(13)10-7(2-4)16-3-5-8(10)9(5)11(14)15/h1-2,5,8-9H,3H2,(H,14,15)/t5-,8+,9?/m1/s1.
What are the key properties of (1aR,7bS)-5,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid?
(1aR,7bS)-5,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid has a molecular weight of 226.18 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bS)-5,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid is sourced from PubChem (CID 67175553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).