benzyl (3aS)-5,5-difluoro-6a-methyl-1,2,3,3a,4,6-hexahydropentalene-2-carboxylate

C17H20F2O2 — CID 162596594

IUPACbenzyl (3aS)-5,5-difluoro-6a-methyl-1,2,3,3a,4,6-hexahydropentalene-2-carboxylate
SMILESCC12CC(C(=O)OCc3ccccc3)C[C@H]1CC(F)(F)C2
InChIInChI=1S/C17H20F2O2/c1-16-8-13(7-14(16)9-17(18,19)11-16)15(20)21-10-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13?,14-,16?/m0/s1
InChIKeyAWZQZZWBSRGIER-BBBYJDLNSA-N
MW294.34 g/mol
LogP4.19
Rot. Bonds3

About benzyl (3aS)-5,5-difluoro-6a-methyl-1,2,3,3a,4,6-hexahydropentalene-2-carboxylate

benzyl (3aS)-5,5-difluoro-6a-methyl-1,2,3,3a,4,6-hexahydropentalene-2-carboxylate (PubChem CID 162596594) has the molecular formula C17H20F2O2 and a molecular weight of 294.34 g/mol. Its IUPAC name is benzyl (3aS)-5,5-difluoro-6a-methyl-1,2,3,3a,4,6-hexahydropentalene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS)-5,5-difluoro-6a-methyl-1,2,3,3a,4,6-hexahydropentalene-2-carboxylate
PubChem CID162596594
Molecular FormulaC17H20F2O2
Molecular Weight294.34 g/mol
Exact Mass294.14
IUPAC Namebenzyl (3aS)-5,5-difluoro-6a-methyl-1,2,3,3a,4,6-hexahydropentalene-2-carboxylate
SMILESCC12CC(C(=O)OCc3ccccc3)C[C@H]1CC(F)(F)C2
InChIInChI=1S/C17H20F2O2/c1-16-8-13(7-14(16)9-17(18,19)11-16)15(20)21-10-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13?,14-,16?/m0/s1
InChIKeyAWZQZZWBSRGIER-BBBYJDLNSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl (3aS)-5,5-difluoro-6a-methyl-1,2,3,3a,4,6-hexahydropentalene-2-carboxylate?
The IUPAC name of benzyl (3aS)-5,5-difluoro-6a-methyl-1,2,3,3a,4,6-hexahydropentalene-2-carboxylate (CID 162596594) is benzyl (3aS)-5,5-difluoro-6a-methyl-1,2,3,3a,4,6-hexahydropentalene-2-carboxylate.
What is the SMILES notation for benzyl (3aS)-5,5-difluoro-6a-methyl-1,2,3,3a,4,6-hexahydropentalene-2-carboxylate?
The canonical SMILES for benzyl (3aS)-5,5-difluoro-6a-methyl-1,2,3,3a,4,6-hexahydropentalene-2-carboxylate is CC12CC(C(=O)OCc3ccccc3)C[C@H]1CC(F)(F)C2.
What is the InChIKey of benzyl (3aS)-5,5-difluoro-6a-methyl-1,2,3,3a,4,6-hexahydropentalene-2-carboxylate?
The InChIKey is AWZQZZWBSRGIER-BBBYJDLNSA-N. The full InChI is InChI=1S/C17H20F2O2/c1-16-8-13(7-14(16)9-17(18,19)11-16)15(20)21-10-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13?,14-,16?/m0/s1.
What are the key properties of benzyl (3aS)-5,5-difluoro-6a-methyl-1,2,3,3a,4,6-hexahydropentalene-2-carboxylate?
benzyl (3aS)-5,5-difluoro-6a-methyl-1,2,3,3a,4,6-hexahydropentalene-2-carboxylate has a molecular weight of 294.34 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS)-5,5-difluoro-6a-methyl-1,2,3,3a,4,6-hexahydropentalene-2-carboxylate is sourced from PubChem (CID 162596594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).