[(5S,6S,11S)-6-ethyl-4,5-difluorooxy-9-methyl-8-oxo-2,3,4,4a,5,6,7,11,12,12a-decahydro-1H-benzo[10]annulen-11-yl] acetate

C19H28F2O5 — CID 143839990

IUPAC[(5S,6S,11S)-6-ethyl-4,5-difluorooxy-9-methyl-8-oxo-2,3,4,4a,5,6,7,11,12,12a-decahydro-1H-benzo[10]annulen-11-yl] acetate
SMILESCC[C@H]1CC(=O)C(C)=C[C@@H](OC(C)=O)CC2CCCC(OF)C2C1OF
InChIInChI=1S/C19H28F2O5/c1-4-13-10-16(23)11(2)8-15(24-12(3)22)9-14-6-5-7-17(25-20)18(14)19(13)26-21/h8,13-15,17-19H,4-7,9-10H2,1-3H3/t13-,14?,15+,17?,18?,19?/m0/s1
InChIKeyAODQZTPAFDEUHR-IYPUMXKNSA-N
MW374.42 g/mol
LogP4.21
Rot. Bonds4

About [(5S,6S,11S)-6-ethyl-4,5-difluorooxy-9-methyl-8-oxo-2,3,4,4a,5,6,7,11,12,12a-decahydro-1H-benzo[10]annulen-11-yl] acetate

[(5S,6S,11S)-6-ethyl-4,5-difluorooxy-9-methyl-8-oxo-2,3,4,4a,5,6,7,11,12,12a-decahydro-1H-benzo[10]annulen-11-yl] acetate (PubChem CID 143839990) has the molecular formula C19H28F2O5 and a molecular weight of 374.42 g/mol. Its IUPAC name is [(5S,6S,11S)-6-ethyl-4,5-difluorooxy-9-methyl-8-oxo-2,3,4,4a,5,6,7,11,12,12a-decahydro-1H-benzo[10]annulen-11-yl] acetate.

Molecular Properties

Compound Name[(5S,6S,11S)-6-ethyl-4,5-difluorooxy-9-methyl-8-oxo-2,3,4,4a,5,6,7,11,12,12a-decahydro-1H-benzo[10]annulen-11-yl] acetate
PubChem CID143839990
Molecular FormulaC19H28F2O5
Molecular Weight374.42 g/mol
Exact Mass374.19
IUPAC Name[(5S,6S,11S)-6-ethyl-4,5-difluorooxy-9-methyl-8-oxo-2,3,4,4a,5,6,7,11,12,12a-decahydro-1H-benzo[10]annulen-11-yl] acetate
SMILESCC[C@H]1CC(=O)C(C)=C[C@@H](OC(C)=O)CC2CCCC(OF)C2C1OF
InChIInChI=1S/C19H28F2O5/c1-4-13-10-16(23)11(2)8-15(24-12(3)22)9-14-6-5-7-17(25-20)18(14)19(13)26-21/h8,13-15,17-19H,4-7,9-10H2,1-3H3/t13-,14?,15+,17?,18?,19?/m0/s1
InChIKeyAODQZTPAFDEUHR-IYPUMXKNSA-N
XLogP4.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5S,6S,11S)-6-ethyl-4,5-difluorooxy-9-methyl-8-oxo-2,3,4,4a,5,6,7,11,12,12a-decahydro-1H-benzo[10]annulen-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,6S,11S)-6-ethyl-4,5-difluorooxy-9-methyl-8-oxo-2,3,4,4a,5,6,7,11,12,12a-decahydro-1H-benzo[10]annulen-11-yl] acetate?
The IUPAC name of [(5S,6S,11S)-6-ethyl-4,5-difluorooxy-9-methyl-8-oxo-2,3,4,4a,5,6,7,11,12,12a-decahydro-1H-benzo[10]annulen-11-yl] acetate (CID 143839990) is [(5S,6S,11S)-6-ethyl-4,5-difluorooxy-9-methyl-8-oxo-2,3,4,4a,5,6,7,11,12,12a-decahydro-1H-benzo[10]annulen-11-yl] acetate.
What is the SMILES notation for [(5S,6S,11S)-6-ethyl-4,5-difluorooxy-9-methyl-8-oxo-2,3,4,4a,5,6,7,11,12,12a-decahydro-1H-benzo[10]annulen-11-yl] acetate?
The canonical SMILES for [(5S,6S,11S)-6-ethyl-4,5-difluorooxy-9-methyl-8-oxo-2,3,4,4a,5,6,7,11,12,12a-decahydro-1H-benzo[10]annulen-11-yl] acetate is CC[C@H]1CC(=O)C(C)=C[C@@H](OC(C)=O)CC2CCCC(OF)C2C1OF.
What is the InChIKey of [(5S,6S,11S)-6-ethyl-4,5-difluorooxy-9-methyl-8-oxo-2,3,4,4a,5,6,7,11,12,12a-decahydro-1H-benzo[10]annulen-11-yl] acetate?
The InChIKey is AODQZTPAFDEUHR-IYPUMXKNSA-N. The full InChI is InChI=1S/C19H28F2O5/c1-4-13-10-16(23)11(2)8-15(24-12(3)22)9-14-6-5-7-17(25-20)18(14)19(13)26-21/h8,13-15,17-19H,4-7,9-10H2,1-3H3/t13-,14?,15+,17?,18?,19?/m0/s1.
What are the key properties of [(5S,6S,11S)-6-ethyl-4,5-difluorooxy-9-methyl-8-oxo-2,3,4,4a,5,6,7,11,12,12a-decahydro-1H-benzo[10]annulen-11-yl] acetate?
[(5S,6S,11S)-6-ethyl-4,5-difluorooxy-9-methyl-8-oxo-2,3,4,4a,5,6,7,11,12,12a-decahydro-1H-benzo[10]annulen-11-yl] acetate has a molecular weight of 374.42 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S,11S)-6-ethyl-4,5-difluorooxy-9-methyl-8-oxo-2,3,4,4a,5,6,7,11,12,12a-decahydro-1H-benzo[10]annulen-11-yl] acetate is sourced from PubChem (CID 143839990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).