methyl (6aS,7R)-1,4-difluoro-6a,7,8,9-tetrahydro-6H-benzo[c]chromene-7-carboxylate

C15H14F2O3 — CID 70316164

IUPACmethyl (6aS,7R)-1,4-difluoro-6a,7,8,9-tetrahydro-6H-benzo[c]chromene-7-carboxylate
SMILESCOC(=O)[C@@H]1CCC=C2c3c(F)ccc(F)c3OC[C@H]21
InChIInChI=1S/C15H14F2O3/c1-19-15(18)9-4-2-3-8-10(9)7-20-14-12(17)6-5-11(16)13(8)14/h3,5-6,9-10H,2,4,7H2,1H3/t9-,10-/m1/s1
InChIKeyIMRXRQDKLRXMKI-NXEZZACHSA-N
MW280.27 g/mol
LogP2.94
Rot. Bonds1

About methyl (6aS,7R)-1,4-difluoro-6a,7,8,9-tetrahydro-6H-benzo[c]chromene-7-carboxylate

methyl (6aS,7R)-1,4-difluoro-6a,7,8,9-tetrahydro-6H-benzo[c]chromene-7-carboxylate (PubChem CID 70316164) has the molecular formula C15H14F2O3 and a molecular weight of 280.27 g/mol. Its IUPAC name is methyl (6aS,7R)-1,4-difluoro-6a,7,8,9-tetrahydro-6H-benzo[c]chromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (6aS,7R)-1,4-difluoro-6a,7,8,9-tetrahydro-6H-benzo[c]chromene-7-carboxylate
PubChem CID70316164
Molecular FormulaC15H14F2O3
Molecular Weight280.27 g/mol
Exact Mass280.09
IUPAC Namemethyl (6aS,7R)-1,4-difluoro-6a,7,8,9-tetrahydro-6H-benzo[c]chromene-7-carboxylate
SMILESCOC(=O)[C@@H]1CCC=C2c3c(F)ccc(F)c3OC[C@H]21
InChIInChI=1S/C15H14F2O3/c1-19-15(18)9-4-2-3-8-10(9)7-20-14-12(17)6-5-11(16)13(8)14/h3,5-6,9-10H,2,4,7H2,1H3/t9-,10-/m1/s1
InChIKeyIMRXRQDKLRXMKI-NXEZZACHSA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (6aS,7R)-1,4-difluoro-6a,7,8,9-tetrahydro-6H-benzo[c]chromene-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (6aS,7R)-1,4-difluoro-6a,7,8,9-tetrahydro-6H-benzo[c]chromene-7-carboxylate?
The IUPAC name of methyl (6aS,7R)-1,4-difluoro-6a,7,8,9-tetrahydro-6H-benzo[c]chromene-7-carboxylate (CID 70316164) is methyl (6aS,7R)-1,4-difluoro-6a,7,8,9-tetrahydro-6H-benzo[c]chromene-7-carboxylate.
What is the SMILES notation for methyl (6aS,7R)-1,4-difluoro-6a,7,8,9-tetrahydro-6H-benzo[c]chromene-7-carboxylate?
The canonical SMILES for methyl (6aS,7R)-1,4-difluoro-6a,7,8,9-tetrahydro-6H-benzo[c]chromene-7-carboxylate is COC(=O)[C@@H]1CCC=C2c3c(F)ccc(F)c3OC[C@H]21.
What is the InChIKey of methyl (6aS,7R)-1,4-difluoro-6a,7,8,9-tetrahydro-6H-benzo[c]chromene-7-carboxylate?
The InChIKey is IMRXRQDKLRXMKI-NXEZZACHSA-N. The full InChI is InChI=1S/C15H14F2O3/c1-19-15(18)9-4-2-3-8-10(9)7-20-14-12(17)6-5-11(16)13(8)14/h3,5-6,9-10H,2,4,7H2,1H3/t9-,10-/m1/s1.
What are the key properties of methyl (6aS,7R)-1,4-difluoro-6a,7,8,9-tetrahydro-6H-benzo[c]chromene-7-carboxylate?
methyl (6aS,7R)-1,4-difluoro-6a,7,8,9-tetrahydro-6H-benzo[c]chromene-7-carboxylate has a molecular weight of 280.27 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aS,7R)-1,4-difluoro-6a,7,8,9-tetrahydro-6H-benzo[c]chromene-7-carboxylate is sourced from PubChem (CID 70316164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).