(1S,1aR,7bS)-4,7-difluoro-1,1a,2,3a,4,7b-hexahydrocyclopropa[c]chromene-1-carboxylic acid

C11H10F2O3 — CID 141235187

IUPAC(1S,1aR,7bS)-4,7-difluoro-1,1a,2,3a,4,7b-hexahydrocyclopropa[c]chromene-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2COC3C(=C(F)C=CC3F)[C@@H]21
InChIInChI=1S/C11H10F2O3/c12-5-1-2-6(13)10-9(5)7-4(3-16-10)8(7)11(14)15/h1-2,4,6-8,10H,3H2,(H,14,15)/t4-,6?,7+,8-,10?/m1/s1
InChIKeyRXYOMGCLOFPUNW-NYGJRVNRSA-N
MW228.19 g/mol
LogP1.46
Rot. Bonds1

About (1S,1aR,7bS)-4,7-difluoro-1,1a,2,3a,4,7b-hexahydrocyclopropa[c]chromene-1-carboxylic acid

(1S,1aR,7bS)-4,7-difluoro-1,1a,2,3a,4,7b-hexahydrocyclopropa[c]chromene-1-carboxylic acid (PubChem CID 141235187) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is (1S,1aR,7bS)-4,7-difluoro-1,1a,2,3a,4,7b-hexahydrocyclopropa[c]chromene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,1aR,7bS)-4,7-difluoro-1,1a,2,3a,4,7b-hexahydrocyclopropa[c]chromene-1-carboxylic acid
PubChem CID141235187
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Name(1S,1aR,7bS)-4,7-difluoro-1,1a,2,3a,4,7b-hexahydrocyclopropa[c]chromene-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2COC3C(=C(F)C=CC3F)[C@@H]21
InChIInChI=1S/C11H10F2O3/c12-5-1-2-6(13)10-9(5)7-4(3-16-10)8(7)11(14)15/h1-2,4,6-8,10H,3H2,(H,14,15)/t4-,6?,7+,8-,10?/m1/s1
InChIKeyRXYOMGCLOFPUNW-NYGJRVNRSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,1aR,7bS)-4,7-difluoro-1,1a,2,3a,4,7b-hexahydrocyclopropa[c]chromene-1-carboxylic acid with MolForge

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Related Compounds

(1aR,3aR,7bR)-4,7-difluoro-2,3a,7a,7b-tetrahydro-1H-cyclopropa[c]chromene-1a-carboxylic acid
CID 149225909
2-[6-chloro-7-methyl-2-(trifluoromethyl)-3,4,8,8a-tetrahydro-2H-chromen-4-yl]acetic acid
CID 157923784
Ethyl 1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate
CID 69624480
1,1a,2,3a,7a,7b-Hexahydrocyclopropa[c]chromene-1-carboxylic acid
CID 69785325
ethyl (1S,1aR,7bR)-1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate
CID 143075353

Frequently Asked Questions

What is the IUPAC name of (1S,1aR,7bS)-4,7-difluoro-1,1a,2,3a,4,7b-hexahydrocyclopropa[c]chromene-1-carboxylic acid?
The IUPAC name of (1S,1aR,7bS)-4,7-difluoro-1,1a,2,3a,4,7b-hexahydrocyclopropa[c]chromene-1-carboxylic acid (CID 141235187) is (1S,1aR,7bS)-4,7-difluoro-1,1a,2,3a,4,7b-hexahydrocyclopropa[c]chromene-1-carboxylic acid.
What is the SMILES notation for (1S,1aR,7bS)-4,7-difluoro-1,1a,2,3a,4,7b-hexahydrocyclopropa[c]chromene-1-carboxylic acid?
The canonical SMILES for (1S,1aR,7bS)-4,7-difluoro-1,1a,2,3a,4,7b-hexahydrocyclopropa[c]chromene-1-carboxylic acid is O=C(O)[C@@H]1[C@@H]2COC3C(=C(F)C=CC3F)[C@@H]21.
What is the InChIKey of (1S,1aR,7bS)-4,7-difluoro-1,1a,2,3a,4,7b-hexahydrocyclopropa[c]chromene-1-carboxylic acid?
The InChIKey is RXYOMGCLOFPUNW-NYGJRVNRSA-N. The full InChI is InChI=1S/C11H10F2O3/c12-5-1-2-6(13)10-9(5)7-4(3-16-10)8(7)11(14)15/h1-2,4,6-8,10H,3H2,(H,14,15)/t4-,6?,7+,8-,10?/m1/s1.
What are the key properties of (1S,1aR,7bS)-4,7-difluoro-1,1a,2,3a,4,7b-hexahydrocyclopropa[c]chromene-1-carboxylic acid?
(1S,1aR,7bS)-4,7-difluoro-1,1a,2,3a,4,7b-hexahydrocyclopropa[c]chromene-1-carboxylic acid has a molecular weight of 228.19 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aR,7bS)-4,7-difluoro-1,1a,2,3a,4,7b-hexahydrocyclopropa[c]chromene-1-carboxylic acid is sourced from PubChem (CID 141235187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).