[(1S,4S,5S,6R)-7,7-difluoro-4,5,6-trihydroxy-2,2-dimethyl-8-oxocyclooctyl] N,N-diethylcarbamate

C15H25F2NO6 — CID 101340135

IUPAC[(1S,4S,5S,6R)-7,7-difluoro-4,5,6-trihydroxy-2,2-dimethyl-8-oxocyclooctyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)O[C@@H]1C(=O)C(F)(F)[C@H](O)[C@@H](O)[C@@H](O)CC1(C)C
InChIInChI=1S/C15H25F2NO6/c1-5-18(6-2)13(23)24-12-11(22)15(16,17)10(21)9(20)8(19)7-14(12,3)4/h8-10,12,19-21H,5-7H2,1-4H3/t8-,9-,10+,12+/m0/s1
InChIKeyKYMGACYTIUAJGI-UXCLJVHYSA-N
MW353.36 g/mol
LogP0.55
Rot. Bonds3

About [(1S,4S,5S,6R)-7,7-difluoro-4,5,6-trihydroxy-2,2-dimethyl-8-oxocyclooctyl] N,N-diethylcarbamate

[(1S,4S,5S,6R)-7,7-difluoro-4,5,6-trihydroxy-2,2-dimethyl-8-oxocyclooctyl] N,N-diethylcarbamate (PubChem CID 101340135) has the molecular formula C15H25F2NO6 and a molecular weight of 353.36 g/mol. Its IUPAC name is [(1S,4S,5S,6R)-7,7-difluoro-4,5,6-trihydroxy-2,2-dimethyl-8-oxocyclooctyl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[(1S,4S,5S,6R)-7,7-difluoro-4,5,6-trihydroxy-2,2-dimethyl-8-oxocyclooctyl] N,N-diethylcarbamate
PubChem CID101340135
Molecular FormulaC15H25F2NO6
Molecular Weight353.36 g/mol
Exact Mass353.16
IUPAC Name[(1S,4S,5S,6R)-7,7-difluoro-4,5,6-trihydroxy-2,2-dimethyl-8-oxocyclooctyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)O[C@@H]1C(=O)C(F)(F)[C@H](O)[C@@H](O)[C@@H](O)CC1(C)C
InChIInChI=1S/C15H25F2NO6/c1-5-18(6-2)13(23)24-12-11(22)15(16,17)10(21)9(20)8(19)7-14(12,3)4/h8-10,12,19-21H,5-7H2,1-4H3/t8-,9-,10+,12+/m0/s1
InChIKeyKYMGACYTIUAJGI-UXCLJVHYSA-N
XLogP0.55
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R)-7,7-difluoro-4,5,6-trihydroxy-2,2-dimethyl-8-oxocyclooctyl] N,N-diethylcarbamate?
The IUPAC name of [(1S,4S,5S,6R)-7,7-difluoro-4,5,6-trihydroxy-2,2-dimethyl-8-oxocyclooctyl] N,N-diethylcarbamate (CID 101340135) is [(1S,4S,5S,6R)-7,7-difluoro-4,5,6-trihydroxy-2,2-dimethyl-8-oxocyclooctyl] N,N-diethylcarbamate.
What is the SMILES notation for [(1S,4S,5S,6R)-7,7-difluoro-4,5,6-trihydroxy-2,2-dimethyl-8-oxocyclooctyl] N,N-diethylcarbamate?
The canonical SMILES for [(1S,4S,5S,6R)-7,7-difluoro-4,5,6-trihydroxy-2,2-dimethyl-8-oxocyclooctyl] N,N-diethylcarbamate is CCN(CC)C(=O)O[C@@H]1C(=O)C(F)(F)[C@H](O)[C@@H](O)[C@@H](O)CC1(C)C.
What is the InChIKey of [(1S,4S,5S,6R)-7,7-difluoro-4,5,6-trihydroxy-2,2-dimethyl-8-oxocyclooctyl] N,N-diethylcarbamate?
The InChIKey is KYMGACYTIUAJGI-UXCLJVHYSA-N. The full InChI is InChI=1S/C15H25F2NO6/c1-5-18(6-2)13(23)24-12-11(22)15(16,17)10(21)9(20)8(19)7-14(12,3)4/h8-10,12,19-21H,5-7H2,1-4H3/t8-,9-,10+,12+/m0/s1.
What are the key properties of [(1S,4S,5S,6R)-7,7-difluoro-4,5,6-trihydroxy-2,2-dimethyl-8-oxocyclooctyl] N,N-diethylcarbamate?
[(1S,4S,5S,6R)-7,7-difluoro-4,5,6-trihydroxy-2,2-dimethyl-8-oxocyclooctyl] N,N-diethylcarbamate has a molecular weight of 353.36 g/mol, XLogP of 0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R)-7,7-difluoro-4,5,6-trihydroxy-2,2-dimethyl-8-oxocyclooctyl] N,N-diethylcarbamate is sourced from PubChem (CID 101340135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).