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

C26H39NO6 — CID 44716960

IUPAC2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOC[C@@H]1OC[C@@]2(C)C3CC[C@@H](O)[C@@H](CC(=O)NCc4ccccc4OC)[C@]3(C)CC[C@H]2O1
InChIInChI=1S/C26H39NO6/c1-25-12-11-22-26(2,16-32-24(33-22)15-30-3)21(25)10-9-19(28)18(25)13-23(29)27-14-17-7-5-6-8-20(17)31-4/h5-8,18-19,21-22,24,28H,9-16H2,1-4H3,(H,27,29)/t18-,19-,21?,22-,24-,25+,26+/m1/s1
InChIKeyNDYNZJFZILADOQ-RTILZUQQSA-N
MW461.60 g/mol
LogP3.28
Rot. Bonds7

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

2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 44716960) has the molecular formula C26H39NO6 and a molecular weight of 461.60 g/mol. Its IUPAC name is 2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID44716960
Molecular FormulaC26H39NO6
Molecular Weight461.60 g/mol
Exact Mass461.28
IUPAC Name2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOC[C@@H]1OC[C@@]2(C)C3CC[C@@H](O)[C@@H](CC(=O)NCc4ccccc4OC)[C@]3(C)CC[C@H]2O1
InChIInChI=1S/C26H39NO6/c1-25-12-11-22-26(2,16-32-24(33-22)15-30-3)21(25)10-9-19(28)18(25)13-23(29)27-14-17-7-5-6-8-20(17)31-4/h5-8,18-19,21-22,24,28H,9-16H2,1-4H3,(H,27,29)/t18-,19-,21?,22-,24-,25+,26+/m1/s1
InChIKeyNDYNZJFZILADOQ-RTILZUQQSA-N
XLogP3.28
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(3R,4aR,6aR,7S,8R,10aR,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-[(2-methoxyphenyl)methyl]acetamide
CID 11884979
2-[(3R,4aR,6aR,7S,8R,10aR,10bR)-8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 11884933
N-[(4-fluorophenyl)methyl]-2-[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]acetamide
CID 5102569
[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
CID 11884693
[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
CID 44716865
2-[8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 3763478
[6-hydroxy-1-(hydroxymethyl)-5-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate
CID 3296667
[(1R,2R,4aR,5S,6R,8aR)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-cyclohexylcarbamate
CID 11884737
N-[(2-methoxyphenyl)methyl]-2-(oxan-2-yl)acetamide
CID 110410171
N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-piperidin-1-ylethyl)-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 11885003
2-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 808183
3-[acetyl(cyclopentyl)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 113116340

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(2-methoxyphenyl)methyl]acetamide (CID 44716960) is 2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(2-methoxyphenyl)methyl]acetamide is COC[C@@H]1OC[C@@]2(C)C3CC[C@@H](O)[C@@H](CC(=O)NCc4ccccc4OC)[C@]3(C)CC[C@H]2O1.
What is the InChIKey of 2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is NDYNZJFZILADOQ-RTILZUQQSA-N. The full InChI is InChI=1S/C26H39NO6/c1-25-12-11-22-26(2,16-32-24(33-22)15-30-3)21(25)10-9-19(28)18(25)13-23(29)27-14-17-7-5-6-8-20(17)31-4/h5-8,18-19,21-22,24,28H,9-16H2,1-4H3,(H,27,29)/t18-,19-,21?,22-,24-,25+,26+/m1/s1.
What are the key properties of 2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 461.60 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4aR,6aR,7S,8R,10bR)-8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 44716960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).