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-(thiophen-2-ylmethyl)acetamide

C28H37NO4S — CID 23872016

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-(thiophen-2-ylmethyl)acetamide
SMILESC[C@@]12CO[C@@H](Cc3ccccc3)O[C@@H]1CC[C@]1(C)C2CC[C@@H](O)[C@H]1CC(=O)NCc1cccs1
InChIInChI=1S/C28H37NO4S/c1-27-13-12-24-28(2,18-32-26(33-24)15-19-7-4-3-5-8-19)23(27)11-10-22(30)21(27)16-25(31)29-17-20-9-6-14-34-20/h3-9,14,21-24,26,30H,10-13,15-18H2,1-2H3,(H,29,31)/t21-,22-,23?,24-,26-,27+,28+/m1/s1
InChIKeyKDYJWWBRZFDDML-NZSGXIPLSA-N
MW483.67 g/mol
LogP4.93
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-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)acetamide (PubChem CID 23872016) has the molecular formula C28H37NO4S and a molecular weight of 483.67 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-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)acetamide
PubChem CID23872016
Molecular FormulaC28H37NO4S
Molecular Weight483.67 g/mol
Exact Mass483.24
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-(thiophen-2-ylmethyl)acetamide
SMILESC[C@@]12CO[C@@H](Cc3ccccc3)O[C@@H]1CC[C@]1(C)C2CC[C@@H](O)[C@H]1CC(=O)NCc1cccs1
InChIInChI=1S/C28H37NO4S/c1-27-13-12-24-28(2,18-32-26(33-24)15-19-7-4-3-5-8-19)23(27)11-10-22(30)21(27)16-25(31)29-17-20-9-6-14-34-20/h3-9,14,21-24,26,30H,10-13,15-18H2,1-2H3,(H,29,31)/t21-,22-,23?,24-,26-,27+,28+/m1/s1
InChIKeyKDYJWWBRZFDDML-NZSGXIPLSA-N
XLogP4.93
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.67
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(thiophen-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-[(3R,4aR,6aR,7S,8R,10aS,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-(thiophen-2-ylmethyl)acetamide
CID 11884946
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
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,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-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 23955792
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)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
CID 44716869
[(1R,2R,4aR,5S,6R,8aR)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-phenylcarbamate
CID 163101672
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-[[7-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]cyclopentanecarboxamide
CID 3872722
[(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-[(1S,2R,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 44716974
N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-pyrrolidin-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 11885000

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-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)acetamide (CID 23872016) 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-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)acetamide is C[C@@]12CO[C@@H](Cc3ccccc3)O[C@@H]1CC[C@]1(C)C2CC[C@@H](O)[C@H]1CC(=O)NCc1cccs1.
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-(thiophen-2-ylmethyl)acetamide?
The InChIKey is KDYJWWBRZFDDML-NZSGXIPLSA-N. The full InChI is InChI=1S/C28H37NO4S/c1-27-13-12-24-28(2,18-32-26(33-24)15-19-7-4-3-5-8-19)23(27)11-10-22(30)21(27)16-25(31)29-17-20-9-6-14-34-20/h3-9,14,21-24,26,30H,10-13,15-18H2,1-2H3,(H,29,31)/t21-,22-,23?,24-,26-,27+,28+/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-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)acetamide has a molecular weight of 483.67 g/mol, XLogP of 4.93, 6 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)-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-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 23872016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).