methyl (1S,4aS,4bR,8aR,9aR)-8a-cyano-1,4a-dimethyl-7-oxo-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1-carboxylate

C18H25NO3 — CID 11943858

IUPACmethyl (1S,4aS,4bR,8aR,9aR)-8a-cyano-1,4a-dimethyl-7-oxo-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]1C[C@@]1(C#N)CC(=O)CC[C@@H]12
InChIInChI=1S/C18H25NO3/c1-16-7-4-8-17(2,15(21)22-3)14(16)10-18(11-19)9-12(20)5-6-13(16)18/h13-14H,4-10H2,1-3H3/t13-,14-,16+,17+,18-/m1/s1
InChIKeyUBRWIHMOPUJGDJ-UDCKQINGSA-N
MW303.40 g/mol
LogP3.25
Rot. Bonds1

About methyl (1S,4aS,4bR,8aR,9aR)-8a-cyano-1,4a-dimethyl-7-oxo-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1-carboxylate

methyl (1S,4aS,4bR,8aR,9aR)-8a-cyano-1,4a-dimethyl-7-oxo-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1-carboxylate (PubChem CID 11943858) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is methyl (1S,4aS,4bR,8aR,9aR)-8a-cyano-1,4a-dimethyl-7-oxo-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,4bR,8aR,9aR)-8a-cyano-1,4a-dimethyl-7-oxo-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1-carboxylate
PubChem CID11943858
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namemethyl (1S,4aS,4bR,8aR,9aR)-8a-cyano-1,4a-dimethyl-7-oxo-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]1C[C@@]1(C#N)CC(=O)CC[C@@H]12
InChIInChI=1S/C18H25NO3/c1-16-7-4-8-17(2,15(21)22-3)14(16)10-18(11-19)9-12(20)5-6-13(16)18/h13-14H,4-10H2,1-3H3/t13-,14-,16+,17+,18-/m1/s1
InChIKeyUBRWIHMOPUJGDJ-UDCKQINGSA-N
XLogP3.25
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S,4aS,4bR,8aR,9aR)-8a-cyano-1,4a-dimethyl-7-oxo-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,4bR,8aR,9aR)-8a-cyano-1,4a-dimethyl-7-oxo-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,4bR,8aR,9aR)-8a-cyano-1,4a-dimethyl-7-oxo-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1-carboxylate (CID 11943858) is methyl (1S,4aS,4bR,8aR,9aR)-8a-cyano-1,4a-dimethyl-7-oxo-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,4bR,8aR,9aR)-8a-cyano-1,4a-dimethyl-7-oxo-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,4bR,8aR,9aR)-8a-cyano-1,4a-dimethyl-7-oxo-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1-carboxylate is COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]1C[C@@]1(C#N)CC(=O)CC[C@@H]12.
What is the InChIKey of methyl (1S,4aS,4bR,8aR,9aR)-8a-cyano-1,4a-dimethyl-7-oxo-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1-carboxylate?
The InChIKey is UBRWIHMOPUJGDJ-UDCKQINGSA-N. The full InChI is InChI=1S/C18H25NO3/c1-16-7-4-8-17(2,15(21)22-3)14(16)10-18(11-19)9-12(20)5-6-13(16)18/h13-14H,4-10H2,1-3H3/t13-,14-,16+,17+,18-/m1/s1.
What are the key properties of methyl (1S,4aS,4bR,8aR,9aR)-8a-cyano-1,4a-dimethyl-7-oxo-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1-carboxylate?
methyl (1S,4aS,4bR,8aR,9aR)-8a-cyano-1,4a-dimethyl-7-oxo-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,4bR,8aR,9aR)-8a-cyano-1,4a-dimethyl-7-oxo-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1-carboxylate is sourced from PubChem (CID 11943858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).