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

C20H26F2O — CID 57117677

IUPAC(3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9b,10,11-decahydronaphtho[2,1-e][1]benzofuran
SMILESC[C@]12CCCC=C1C(=CF)C(=CF)[C@@H]1[C@H]2CC[C@]2(C)OCC[C@@H]12
InChIInChI=1S/C20H26F2O/c1-19-8-4-3-5-15(19)13(11-21)14(12-22)18-16(19)6-9-20(2)17(18)7-10-23-20/h5,11-12,16-18H,3-4,6-10H2,1-2H3/t16-,17+,18-,19+,20+/m1/s1
InChIKeyCVPHLGHBQYNPBY-RMMWZPCPSA-N
MW320.42 g/mol
LogP5.64
Rot. Bonds

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

(3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9b,10,11-decahydronaphtho[2,1-e][1]benzofuran (PubChem CID 57117677) has the molecular formula C20H26F2O and a molecular weight of 320.42 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9b,10,11-decahydronaphtho[2,1-e][1]benzofuran.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9b,10,11-decahydronaphtho[2,1-e][1]benzofuran
PubChem CID57117677
Molecular FormulaC20H26F2O
Molecular Weight320.42 g/mol
Exact Mass320.20
IUPAC Name(3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9b,10,11-decahydronaphtho[2,1-e][1]benzofuran
SMILESC[C@]12CCCC=C1C(=CF)C(=CF)[C@@H]1[C@H]2CC[C@]2(C)OCC[C@@H]12
InChIInChI=1S/C20H26F2O/c1-19-8-4-3-5-15(19)13(11-21)14(12-22)18-16(19)6-9-20(2)17(18)7-10-23-20/h5,11-12,16-18H,3-4,6-10H2,1-2H3/t16-,17+,18-,19+,20+/m1/s1
InChIKeyCVPHLGHBQYNPBY-RMMWZPCPSA-N
XLogP5.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.42
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

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CID 162960565
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CID 162982424
(3aS,3bR,9aR,9bS,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 53653039
(3aS,3bR,9aR,9bS,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9b,10,11-decahydronaphtho[2,1-e][1]benzofuran
CID 53742491
(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
(3aS,3bR,4E,5Z,9aR,9bS,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9b,10,11-decahydronaphtho[2,1-e][1]benzofuran
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(3aS,3bR,4E,5Z,9aR,9bS,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 88394348
4,6-Difluoro-3-methyl-7-(4-methylcyclohexen-1-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
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8-(3-Fluorocyclohexa-2,4-dien-1-yl)-1-(3-fluorocyclohexen-1-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
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CID 102394791

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9b,10,11-decahydronaphtho[2,1-e][1]benzofuran?
The IUPAC name of (3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9b,10,11-decahydronaphtho[2,1-e][1]benzofuran (CID 57117677) is (3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9b,10,11-decahydronaphtho[2,1-e][1]benzofuran.
What is the SMILES notation for (3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9b,10,11-decahydronaphtho[2,1-e][1]benzofuran?
The canonical SMILES for (3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9b,10,11-decahydronaphtho[2,1-e][1]benzofuran is C[C@]12CCCC=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-2,3,3a,3b,7,8,9,9b,10,11-decahydronaphtho[2,1-e][1]benzofuran?
The InChIKey is CVPHLGHBQYNPBY-RMMWZPCPSA-N. The full InChI is InChI=1S/C20H26F2O/c1-19-8-4-3-5-15(19)13(11-21)14(12-22)18-16(19)6-9-20(2)17(18)7-10-23-20/h5,11-12,16-18H,3-4,6-10H2,1-2H3/t16-,17+,18-,19+,20+/m1/s1.
What are the key properties of (3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9b,10,11-decahydronaphtho[2,1-e][1]benzofuran?
(3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9b,10,11-decahydronaphtho[2,1-e][1]benzofuran has a molecular weight of 320.42 g/mol, XLogP of 5.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9b,10,11-decahydronaphtho[2,1-e][1]benzofuran is sourced from PubChem (CID 57117677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).