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

C31H41NO5 — CID 11884979

IUPAC2-[(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
SMILESCOc1ccccc1CNC(=O)C[C@@H]1[C@H](O)CC[C@H]2[C@]3(C)CO[C@@H](Cc4ccccc4)O[C@@H]3CC[C@]21C
InChIInChI=1S/C31H41NO5/c1-30-16-15-27-31(2,20-36-29(37-27)17-21-9-5-4-6-10-21)26(30)14-13-24(33)23(30)18-28(34)32-19-22-11-7-8-12-25(22)35-3/h4-12,23-24,26-27,29,33H,13-20H2,1-3H3,(H,32,34)/t23-,24-,26-,27-,29-,30+,31+/m1/s1
InChIKeyULKIFTGFSBGKMA-YVZGXDKBSA-N
MW507.67 g/mol
LogP4.88
Rot. Bonds7

About 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

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 (PubChem CID 11884979) has the molecular formula C31H41NO5 and a molecular weight of 507.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID11884979
Molecular FormulaC31H41NO5
Molecular Weight507.67 g/mol
Exact Mass507.30
IUPAC Name2-[(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
SMILESCOc1ccccc1CNC(=O)C[C@@H]1[C@H](O)CC[C@H]2[C@]3(C)CO[C@@H](Cc4ccccc4)O[C@@H]3CC[C@]21C
InChIInChI=1S/C31H41NO5/c1-30-16-15-27-31(2,20-36-29(37-27)17-21-9-5-4-6-10-21)26(30)14-13-24(33)23(30)18-28(34)32-19-22-11-7-8-12-25(22)35-3/h4-12,23-24,26-27,29,33H,13-20H2,1-3H3,(H,32,34)/t23-,24-,26-,27-,29-,30+,31+/m1/s1
InChIKeyULKIFTGFSBGKMA-YVZGXDKBSA-N
XLogP4.88
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.67
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
[(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
[(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
[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
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
[(1R,2S,4aS,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
CID 162803266
[(1R,2R,4aR,5S,6R,8aR)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
CID 11884692
2-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 808183
N-[(2-methoxyphenyl)methyl]-2-(oxan-2-yl)acetamide
CID 110410171
3-[acetyl(cyclopentyl)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 113116340
1-[[2-(4-fluorophenyl)acetyl]amino]-3-[(2-methoxyphenyl)methyl]urea
CID 41182201

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1CNC(=O)C[C@@H]1[C@H](O)CC[C@H]2[C@]3(C)CO[C@@H](Cc4ccccc4)O[C@@H]3CC[C@]21C.
What is the InChIKey of 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?
The InChIKey is ULKIFTGFSBGKMA-YVZGXDKBSA-N. The full InChI is InChI=1S/C31H41NO5/c1-30-16-15-27-31(2,20-36-29(37-27)17-21-9-5-4-6-10-21)26(30)14-13-24(33)23(30)18-28(34)32-19-22-11-7-8-12-25(22)35-3/h4-12,23-24,26-27,29,33H,13-20H2,1-3H3,(H,32,34)/t23-,24-,26-,27-,29-,30+,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 507.67 g/mol, XLogP of 4.88, 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,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 is sourced from PubChem (CID 11884979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).