2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-6a,10b-dimethyl-3-(phenoxymethyl)-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

C30H37F2NO5 — CID 44716965

IUPAC2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-6a,10b-dimethyl-3-(phenoxymethyl)-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](COc3ccccc3)O[C@@H]1CC[C@]1(C)C2CC[C@@H](O)[C@H]1CC(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C30H37F2NO5/c1-29-11-10-26-30(2,18-37-28(38-26)17-36-22-6-4-3-5-7-22)25(29)9-8-24(34)23(29)15-27(35)33-16-19-12-20(31)14-21(32)13-19/h3-7,12-14,23-26,28,34H,8-11,15-18H2,1-2H3,(H,33,35)/t23-,24-,25?,26-,28-,29+,30+/m1/s1
InChIKeyZAZZUZKXZOQVIR-ZFYZBYDDSA-N
MW529.62 g/mol
LogP4.99
Rot. Bonds7

About 2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-6a,10b-dimethyl-3-(phenoxymethyl)-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)-8-hydroxy-6a,10b-dimethyl-3-(phenoxymethyl)-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 44716965) has the molecular formula C30H37F2NO5 and a molecular weight of 529.62 g/mol. Its IUPAC name is 2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-6a,10b-dimethyl-3-(phenoxymethyl)-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)-8-hydroxy-6a,10b-dimethyl-3-(phenoxymethyl)-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 CID44716965
Molecular FormulaC30H37F2NO5
Molecular Weight529.62 g/mol
Exact Mass529.26
IUPAC Name2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-6a,10b-dimethyl-3-(phenoxymethyl)-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](COc3ccccc3)O[C@@H]1CC[C@]1(C)C2CC[C@@H](O)[C@H]1CC(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C30H37F2NO5/c1-29-11-10-26-30(2,18-37-28(38-26)17-36-22-6-4-3-5-7-22)25(29)9-8-24(34)23(29)15-27(35)33-16-19-12-20(31)14-21(32)13-19/h3-7,12-14,23-26,28,34H,8-11,15-18H2,1-2H3,(H,33,35)/t23-,24-,25?,26-,28-,29+,30+/m1/s1
InChIKeyZAZZUZKXZOQVIR-ZFYZBYDDSA-N
XLogP4.99
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-6a,10b-dimethyl-3-(phenoxymethyl)-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)-8-hydroxy-6a,10b-dimethyl-3-(phenoxymethyl)-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)-8-hydroxy-6a,10b-dimethyl-3-(phenoxymethyl)-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 44716965) is 2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-6a,10b-dimethyl-3-(phenoxymethyl)-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)-8-hydroxy-6a,10b-dimethyl-3-(phenoxymethyl)-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)-8-hydroxy-6a,10b-dimethyl-3-(phenoxymethyl)-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](COc3ccccc3)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)-8-hydroxy-6a,10b-dimethyl-3-(phenoxymethyl)-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 ZAZZUZKXZOQVIR-ZFYZBYDDSA-N. The full InChI is InChI=1S/C30H37F2NO5/c1-29-11-10-26-30(2,18-37-28(38-26)17-36-22-6-4-3-5-7-22)25(29)9-8-24(34)23(29)15-27(35)33-16-19-12-20(31)14-21(32)13-19/h3-7,12-14,23-26,28,34H,8-11,15-18H2,1-2H3,(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)-8-hydroxy-6a,10b-dimethyl-3-(phenoxymethyl)-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)-8-hydroxy-6a,10b-dimethyl-3-(phenoxymethyl)-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 529.62 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-6a,10b-dimethyl-3-(phenoxymethyl)-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 44716965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).