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

C23H35NO5S — CID 11884946

IUPAC2-[(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
SMILESCOC[C@@H]1OC[C@@]2(C)[C@H]3CC[C@@H](O)[C@@H](CC(=O)NCc4cccs4)[C@]3(C)CC[C@H]2O1
InChIInChI=1S/C23H35NO5S/c1-22-9-8-19-23(2,14-28-21(29-19)13-27-3)18(22)7-6-17(25)16(22)11-20(26)24-12-15-5-4-10-30-15/h4-5,10,16-19,21,25H,6-9,11-14H2,1-3H3,(H,24,26)/t16-,17-,18+,19-,21-,22+,23+/m1/s1
InChIKeyLCIZAXWDCBXBKK-HQTNTUHFSA-N
MW437.60 g/mol
LogP3.34
Rot. Bonds6

About 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

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 (PubChem CID 11884946) has the molecular formula C23H35NO5S and a molecular weight of 437.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID11884946
Molecular FormulaC23H35NO5S
Molecular Weight437.60 g/mol
Exact Mass437.22
IUPAC Name2-[(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
SMILESCOC[C@@H]1OC[C@@]2(C)[C@H]3CC[C@@H](O)[C@@H](CC(=O)NCc4cccs4)[C@]3(C)CC[C@H]2O1
InChIInChI=1S/C23H35NO5S/c1-22-9-8-19-23(2,14-28-21(29-19)13-27-3)18(22)7-6-17(25)16(22)11-20(26)24-12-15-5-4-10-30-15/h4-5,10,16-19,21,25H,6-9,11-14H2,1-3H3,(H,24,26)/t16-,17-,18+,19-,21-,22+,23+/m1/s1
InChIKeyLCIZAXWDCBXBKK-HQTNTUHFSA-N
XLogP3.34
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.60
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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)-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)-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
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
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
4-(methoxymethyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 120617087
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
1-(1-cyclopropylethyl)-3-(thiophen-2-ylmethyl)urea
CID 47125498
methyl 2,2-dimethyl-1-(thiophen-2-ylmethylamino)cyclopentane-1-carboxylate
CID 79857054

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@@H]1OC[C@@]2(C)[C@H]3CC[C@@H](O)[C@@H](CC(=O)NCc4cccs4)[C@]3(C)CC[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is LCIZAXWDCBXBKK-HQTNTUHFSA-N. The full InChI is InChI=1S/C23H35NO5S/c1-22-9-8-19-23(2,14-28-21(29-19)13-27-3)18(22)7-6-17(25)16(22)11-20(26)24-12-15-5-4-10-30-15/h4-5,10,16-19,21,25H,6-9,11-14H2,1-3H3,(H,24,26)/t16-,17-,18+,19-,21-,22+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 437.60 g/mol, XLogP of 3.34, 6 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,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 is sourced from PubChem (CID 11884946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).