[(1S,4aS,7S,8S,8aS)-3,3-difluoro-8-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

C24H38F2O5 — CID 57055690

IUPAC[(1S,4aS,7S,8S,8aS)-3,3-difluoro-8-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1CC(F)(F)C[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C24H38F2O5/c1-5-23(3,4)22(29)31-19-13-24(25,26)12-15-7-6-14(2)18(21(15)19)9-8-17-10-16(27)11-20(28)30-17/h14-19,21,27H,5-13H2,1-4H3/t14-,15-,16-,17-,18-,19-,21-/m0/s1
InChIKeyPKHANBDSRSSKKI-KVYFAMGZSA-N
MW444.56 g/mol
LogP4.89
Rot. Bonds6

About [(1S,4aS,7S,8S,8aS)-3,3-difluoro-8-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,4aS,7S,8S,8aS)-3,3-difluoro-8-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 57055690) has the molecular formula C24H38F2O5 and a molecular weight of 444.56 g/mol. Its IUPAC name is [(1S,4aS,7S,8S,8aS)-3,3-difluoro-8-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,4aS,7S,8S,8aS)-3,3-difluoro-8-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID57055690
Molecular FormulaC24H38F2O5
Molecular Weight444.56 g/mol
Exact Mass444.27
IUPAC Name[(1S,4aS,7S,8S,8aS)-3,3-difluoro-8-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1CC(F)(F)C[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C24H38F2O5/c1-5-23(3,4)22(29)31-19-13-24(25,26)12-15-7-6-14(2)18(21(15)19)9-8-17-10-16(27)11-20(28)30-17/h14-19,21,27H,5-13H2,1-4H3/t14-,15-,16-,17-,18-,19-,21-/m0/s1
InChIKeyPKHANBDSRSSKKI-KVYFAMGZSA-N
XLogP4.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,4aS,7S,8S,8aS)-3,3-difluoro-8-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,7S,8S,8aS)-3,3-difluoro-8-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,4aS,7S,8S,8aS)-3,3-difluoro-8-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate (CID 57055690) is [(1S,4aS,7S,8S,8aS)-3,3-difluoro-8-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,4aS,7S,8S,8aS)-3,3-difluoro-8-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,4aS,7S,8S,8aS)-3,3-difluoro-8-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1CC(F)(F)C[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@H](O)CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,4aS,7S,8S,8aS)-3,3-difluoro-8-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is PKHANBDSRSSKKI-KVYFAMGZSA-N. The full InChI is InChI=1S/C24H38F2O5/c1-5-23(3,4)22(29)31-19-13-24(25,26)12-15-7-6-14(2)18(21(15)19)9-8-17-10-16(27)11-20(28)30-17/h14-19,21,27H,5-13H2,1-4H3/t14-,15-,16-,17-,18-,19-,21-/m0/s1.
What are the key properties of [(1S,4aS,7S,8S,8aS)-3,3-difluoro-8-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,4aS,7S,8S,8aS)-3,3-difluoro-8-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 444.56 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,7S,8S,8aS)-3,3-difluoro-8-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 57055690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).