(3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-7-one

C20H24F2O2 — CID 57298522

IUPAC(3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-7-one
SMILESC[C@]12CCC(=O)C=C1C(=CF)C(=CF)[C@@H]1[C@H]2CC[C@]2(C)OCC[C@@H]12
InChIInChI=1S/C20H24F2O2/c1-19-6-3-12(23)9-17(19)13(10-21)14(11-22)18-15(19)4-7-20(2)16(18)5-8-24-20/h9-11,15-16,18H,3-8H2,1-2H3/t15-,16+,18-,19-,20+/m1/s1
InChIKeyANZKJWHCSQVLJM-LHDHZVESSA-N
MW334.41 g/mol
LogP4.82
Rot. Bonds

About (3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-7-one

(3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-7-one (PubChem CID 57298522) has the molecular formula C20H24F2O2 and a molecular weight of 334.41 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-7-one.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-7-one
PubChem CID57298522
Molecular FormulaC20H24F2O2
Molecular Weight334.41 g/mol
Exact Mass334.17
IUPAC Name(3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-7-one
SMILESC[C@]12CCC(=O)C=C1C(=CF)C(=CF)[C@@H]1[C@H]2CC[C@]2(C)OCC[C@@H]12
InChIInChI=1S/C20H24F2O2/c1-19-6-3-12(23)9-17(19)13(10-21)14(11-22)18-15(19)4-7-20(2)16(18)5-8-24-20/h9-11,15-16,18H,3-8H2,1-2H3/t15-,16+,18-,19-,20+/m1/s1
InChIKeyANZKJWHCSQVLJM-LHDHZVESSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-7-one?
The IUPAC name of (3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-7-one (CID 57298522) is (3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-7-one.
What is the SMILES notation for (3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-7-one?
The canonical SMILES for (3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-7-one is C[C@]12CCC(=O)C=C1C(=CF)C(=CF)[C@@H]1[C@H]2CC[C@]2(C)OCC[C@@H]12.
What is the InChIKey of (3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-7-one?
The InChIKey is ANZKJWHCSQVLJM-LHDHZVESSA-N. The full InChI is InChI=1S/C20H24F2O2/c1-19-6-3-12(23)9-17(19)13(10-21)14(11-22)18-15(19)4-7-20(2)16(18)5-8-24-20/h9-11,15-16,18H,3-8H2,1-2H3/t15-,16+,18-,19-,20+/m1/s1.
What are the key properties of (3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-7-one?
(3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-7-one has a molecular weight of 334.41 g/mol, XLogP of 4.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-7-one is sourced from PubChem (CID 57298522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).