2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(3,5-difluorophenyl)methyl]acetamide

C30H37F2NO4 — CID 44716969

IUPAC2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(3,5-difluorophenyl)methyl]acetamide
SMILESC[C@@]12CO[C@@H](Cc3ccccc3)O[C@@H]1CC[C@]1(C)C2CC[C@@H](O)[C@H]1CC(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C30H37F2NO4/c1-29-11-10-26-30(2,18-36-28(37-26)14-19-6-4-3-5-7-19)25(29)9-8-24(34)23(29)16-27(35)33-17-20-12-21(31)15-22(32)13-20/h3-7,12-13,15,23-26,28,34H,8-11,14,16-18H2,1-2H3,(H,33,35)/t23-,24-,25?,26-,28-,29+,30+/m1/s1
InChIKeyVEPGYKMJRXCZNC-ZFYZBYDDSA-N
MW513.63 g/mol
LogP5.15
Rot. Bonds6

About 2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(3,5-difluorophenyl)methyl]acetamide

2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(3,5-difluorophenyl)methyl]acetamide (PubChem CID 44716969) has the molecular formula C30H37F2NO4 and a molecular weight of 513.63 g/mol. Its IUPAC name is 2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(3,5-difluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(3,5-difluorophenyl)methyl]acetamide
PubChem CID44716969
Molecular FormulaC30H37F2NO4
Molecular Weight513.63 g/mol
Exact Mass513.27
IUPAC Name2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(3,5-difluorophenyl)methyl]acetamide
SMILESC[C@@]12CO[C@@H](Cc3ccccc3)O[C@@H]1CC[C@]1(C)C2CC[C@@H](O)[C@H]1CC(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C30H37F2NO4/c1-29-11-10-26-30(2,18-36-28(37-26)14-19-6-4-3-5-7-19)25(29)9-8-24(34)23(29)16-27(35)33-17-20-12-21(31)15-22(32)13-20/h3-7,12-13,15,23-26,28,34H,8-11,14,16-18H2,1-2H3,(H,33,35)/t23-,24-,25?,26-,28-,29+,30+/m1/s1
InChIKeyVEPGYKMJRXCZNC-ZFYZBYDDSA-N
XLogP5.15
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(3,5-difluorophenyl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(3,5-difluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(3,5-difluorophenyl)methyl]acetamide (CID 44716969) is 2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(3,5-difluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(3,5-difluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(3,5-difluorophenyl)methyl]acetamide is C[C@@]12CO[C@@H](Cc3ccccc3)O[C@@H]1CC[C@]1(C)C2CC[C@@H](O)[C@H]1CC(=O)NCc1cc(F)cc(F)c1.
What is the InChIKey of 2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(3,5-difluorophenyl)methyl]acetamide?
The InChIKey is VEPGYKMJRXCZNC-ZFYZBYDDSA-N. The full InChI is InChI=1S/C30H37F2NO4/c1-29-11-10-26-30(2,18-36-28(37-26)14-19-6-4-3-5-7-19)25(29)9-8-24(34)23(29)16-27(35)33-17-20-12-21(31)15-22(32)13-20/h3-7,12-13,15,23-26,28,34H,8-11,14,16-18H2,1-2H3,(H,33,35)/t23-,24-,25?,26-,28-,29+,30+/m1/s1.
What are the key properties of 2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(3,5-difluorophenyl)methyl]acetamide?
2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(3,5-difluorophenyl)methyl]acetamide has a molecular weight of 513.63 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(3,5-difluorophenyl)methyl]acetamide is sourced from PubChem (CID 44716969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).