(2S,4aS,4bS,8aS,10aS)-7,7-difluoro-2,4b-dimethyl-2-[(1S)-1-propan-2-yloxybutyl]-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene

C23H40F2O — CID 155308330

IUPAC(2S,4aS,4bS,8aS,10aS)-7,7-difluoro-2,4b-dimethyl-2-[(1S)-1-propan-2-yloxybutyl]-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene
SMILESCCC[C@H](OC(C)C)[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3CC(F)(F)CC[C@@]32C)C1
InChIInChI=1S/C23H40F2O/c1-6-7-20(26-16(2)3)21(4)11-10-19-17(14-21)8-9-18-15-23(24,25)13-12-22(18,19)5/h16-20H,6-15H2,1-5H3/t17-,18-,19-,20-,21-,22-/m0/s1
InChIKeyWJYDJEADPRIQHY-WLNPFYQQSA-N
MW370.57 g/mol
LogP7.24
Rot. Bonds5

About (2S,4aS,4bS,8aS,10aS)-7,7-difluoro-2,4b-dimethyl-2-[(1S)-1-propan-2-yloxybutyl]-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene

(2S,4aS,4bS,8aS,10aS)-7,7-difluoro-2,4b-dimethyl-2-[(1S)-1-propan-2-yloxybutyl]-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene (PubChem CID 155308330) has the molecular formula C23H40F2O and a molecular weight of 370.57 g/mol. Its IUPAC name is (2S,4aS,4bS,8aS,10aS)-7,7-difluoro-2,4b-dimethyl-2-[(1S)-1-propan-2-yloxybutyl]-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene.

Molecular Properties

Compound Name(2S,4aS,4bS,8aS,10aS)-7,7-difluoro-2,4b-dimethyl-2-[(1S)-1-propan-2-yloxybutyl]-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene
PubChem CID155308330
Molecular FormulaC23H40F2O
Molecular Weight370.57 g/mol
Exact Mass370.30
IUPAC Name(2S,4aS,4bS,8aS,10aS)-7,7-difluoro-2,4b-dimethyl-2-[(1S)-1-propan-2-yloxybutyl]-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene
SMILESCCC[C@H](OC(C)C)[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3CC(F)(F)CC[C@@]32C)C1
InChIInChI=1S/C23H40F2O/c1-6-7-20(26-16(2)3)21(4)11-10-19-17(14-21)8-9-18-15-23(24,25)13-12-22(18,19)5/h16-20H,6-15H2,1-5H3/t17-,18-,19-,20-,21-,22-/m0/s1
InChIKeyWJYDJEADPRIQHY-WLNPFYQQSA-N
XLogP7.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S,4aS,4bS,8aS,10aS)-7,7-difluoro-2,4b-dimethyl-2-[(1S)-1-propan-2-yloxybutyl]-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,4bS,8aS,10aS)-7,7-difluoro-2,4b-dimethyl-2-[(1S)-1-propan-2-yloxybutyl]-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene?
The IUPAC name of (2S,4aS,4bS,8aS,10aS)-7,7-difluoro-2,4b-dimethyl-2-[(1S)-1-propan-2-yloxybutyl]-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene (CID 155308330) is (2S,4aS,4bS,8aS,10aS)-7,7-difluoro-2,4b-dimethyl-2-[(1S)-1-propan-2-yloxybutyl]-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene.
What is the SMILES notation for (2S,4aS,4bS,8aS,10aS)-7,7-difluoro-2,4b-dimethyl-2-[(1S)-1-propan-2-yloxybutyl]-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene?
The canonical SMILES for (2S,4aS,4bS,8aS,10aS)-7,7-difluoro-2,4b-dimethyl-2-[(1S)-1-propan-2-yloxybutyl]-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene is CCC[C@H](OC(C)C)[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3CC(F)(F)CC[C@@]32C)C1.
What is the InChIKey of (2S,4aS,4bS,8aS,10aS)-7,7-difluoro-2,4b-dimethyl-2-[(1S)-1-propan-2-yloxybutyl]-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene?
The InChIKey is WJYDJEADPRIQHY-WLNPFYQQSA-N. The full InChI is InChI=1S/C23H40F2O/c1-6-7-20(26-16(2)3)21(4)11-10-19-17(14-21)8-9-18-15-23(24,25)13-12-22(18,19)5/h16-20H,6-15H2,1-5H3/t17-,18-,19-,20-,21-,22-/m0/s1.
What are the key properties of (2S,4aS,4bS,8aS,10aS)-7,7-difluoro-2,4b-dimethyl-2-[(1S)-1-propan-2-yloxybutyl]-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene?
(2S,4aS,4bS,8aS,10aS)-7,7-difluoro-2,4b-dimethyl-2-[(1S)-1-propan-2-yloxybutyl]-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene has a molecular weight of 370.57 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,4bS,8aS,10aS)-7,7-difluoro-2,4b-dimethyl-2-[(1S)-1-propan-2-yloxybutyl]-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene is sourced from PubChem (CID 155308330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).