(1aR,3aR,7bR)-4,7-difluoro-2,3a,7a,7b-tetrahydro-1H-cyclopropa[c]chromene-1a-carboxylic acid

C11H10F2O3 — CID 149225909

IUPAC(1aR,3aR,7bR)-4,7-difluoro-2,3a,7a,7b-tetrahydro-1H-cyclopropa[c]chromene-1a-carboxylic acid
SMILESO=C(O)[C@@]12CO[C@H]3C(F)=CC=C(F)C3[C@H]1C2
InChIInChI=1S/C11H10F2O3/c12-6-1-2-7(13)9-8(6)5-3-11(5,4-16-9)10(14)15/h1-2,5,8-9H,3-4H2,(H,14,15)/t5-,8?,9+,11+/m1/s1
InChIKeyXJIXNZGMQJTQKG-OAGPBXRQSA-N
MW228.19 g/mol
LogP1.81
Rot. Bonds1

About (1aR,3aR,7bR)-4,7-difluoro-2,3a,7a,7b-tetrahydro-1H-cyclopropa[c]chromene-1a-carboxylic acid

(1aR,3aR,7bR)-4,7-difluoro-2,3a,7a,7b-tetrahydro-1H-cyclopropa[c]chromene-1a-carboxylic acid (PubChem CID 149225909) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is (1aR,3aR,7bR)-4,7-difluoro-2,3a,7a,7b-tetrahydro-1H-cyclopropa[c]chromene-1a-carboxylic acid.

Molecular Properties

Compound Name(1aR,3aR,7bR)-4,7-difluoro-2,3a,7a,7b-tetrahydro-1H-cyclopropa[c]chromene-1a-carboxylic acid
PubChem CID149225909
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Name(1aR,3aR,7bR)-4,7-difluoro-2,3a,7a,7b-tetrahydro-1H-cyclopropa[c]chromene-1a-carboxylic acid
SMILESO=C(O)[C@@]12CO[C@H]3C(F)=CC=C(F)C3[C@H]1C2
InChIInChI=1S/C11H10F2O3/c12-6-1-2-7(13)9-8(6)5-3-11(5,4-16-9)10(14)15/h1-2,5,8-9H,3-4H2,(H,14,15)/t5-,8?,9+,11+/m1/s1
InChIKeyXJIXNZGMQJTQKG-OAGPBXRQSA-N
XLogP1.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1aR,3aR,7bR)-4,7-difluoro-2,3a,7a,7b-tetrahydro-1H-cyclopropa[c]chromene-1a-carboxylic acid?
The IUPAC name of (1aR,3aR,7bR)-4,7-difluoro-2,3a,7a,7b-tetrahydro-1H-cyclopropa[c]chromene-1a-carboxylic acid (CID 149225909) is (1aR,3aR,7bR)-4,7-difluoro-2,3a,7a,7b-tetrahydro-1H-cyclopropa[c]chromene-1a-carboxylic acid.
What is the SMILES notation for (1aR,3aR,7bR)-4,7-difluoro-2,3a,7a,7b-tetrahydro-1H-cyclopropa[c]chromene-1a-carboxylic acid?
The canonical SMILES for (1aR,3aR,7bR)-4,7-difluoro-2,3a,7a,7b-tetrahydro-1H-cyclopropa[c]chromene-1a-carboxylic acid is O=C(O)[C@@]12CO[C@H]3C(F)=CC=C(F)C3[C@H]1C2.
What is the InChIKey of (1aR,3aR,7bR)-4,7-difluoro-2,3a,7a,7b-tetrahydro-1H-cyclopropa[c]chromene-1a-carboxylic acid?
The InChIKey is XJIXNZGMQJTQKG-OAGPBXRQSA-N. The full InChI is InChI=1S/C11H10F2O3/c12-6-1-2-7(13)9-8(6)5-3-11(5,4-16-9)10(14)15/h1-2,5,8-9H,3-4H2,(H,14,15)/t5-,8?,9+,11+/m1/s1.
What are the key properties of (1aR,3aR,7bR)-4,7-difluoro-2,3a,7a,7b-tetrahydro-1H-cyclopropa[c]chromene-1a-carboxylic acid?
(1aR,3aR,7bR)-4,7-difluoro-2,3a,7a,7b-tetrahydro-1H-cyclopropa[c]chromene-1a-carboxylic acid has a molecular weight of 228.19 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,3aR,7bR)-4,7-difluoro-2,3a,7a,7b-tetrahydro-1H-cyclopropa[c]chromene-1a-carboxylic acid is sourced from PubChem (CID 149225909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).