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

C31H39NO6 — CID 23955792

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-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESC[C@@]12CO[C@@H](Cc3ccccc3)O[C@@H]1CC[C@]1(C)C2CC[C@@H](O)[C@H]1CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C31H39NO6/c1-30-13-12-27-31(2,18-35-29(38-27)15-20-6-4-3-5-7-20)26(30)11-9-23(33)22(30)16-28(34)32-17-21-8-10-24-25(14-21)37-19-36-24/h3-8,10,14,22-23,26-27,29,33H,9,11-13,15-19H2,1-2H3,(H,32,34)/t22-,23-,26?,27-,29-,30+,31+/m1/s1
InChIKeyIEIJGSSOESIBHV-MZGUFWQKSA-N
MW521.65 g/mol
LogP4.60
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-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-ylmethyl)acetamide (PubChem CID 23955792) has the molecular formula C31H39NO6 and a molecular weight of 521.65 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-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-ylmethyl)acetamide
PubChem CID23955792
Molecular FormulaC31H39NO6
Molecular Weight521.65 g/mol
Exact Mass521.28
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-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESC[C@@]12CO[C@@H](Cc3ccccc3)O[C@@H]1CC[C@]1(C)C2CC[C@@H](O)[C@H]1CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C31H39NO6/c1-30-13-12-27-31(2,18-35-29(38-27)15-20-6-4-3-5-7-20)26(30)11-9-23(33)22(30)16-28(34)32-17-21-8-10-24-25(14-21)37-19-36-24/h3-8,10,14,22-23,26-27,29,33H,9,11-13,15-19H2,1-2H3,(H,32,34)/t22-,23-,26?,27-,29-,30+,31+/m1/s1
InChIKeyIEIJGSSOESIBHV-MZGUFWQKSA-N
XLogP4.60
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-ylmethyl)acetamide with MolForge

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Related Compounds

3-[(1-Adamantylcarbonyl)amino]-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 5296132
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 44571619
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
CID 10919020
3-(benzo[d][1,3]dioxol-5-yl)-2-(5-((4aR,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl)pentanamido)propanoic acid
CID 44563387
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 162676642
Adamantane-1-carboxylic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
CID 3108314
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
CID 10952089
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
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 54757180
(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-benzyl-4-hydroxybutanamide
CID 127030752
(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide
CID 127030753
(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]butanamide
CID 127031669

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-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-ylmethyl)acetamide (CID 23955792) 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-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-ylmethyl)acetamide is C[C@@]12CO[C@@H](Cc3ccccc3)O[C@@H]1CC[C@]1(C)C2CC[C@@H](O)[C@H]1CC(=O)NCc1ccc2c(c1)OCO2.
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-(1,3-benzodioxol-5-ylmethyl)acetamide?
The InChIKey is IEIJGSSOESIBHV-MZGUFWQKSA-N. The full InChI is InChI=1S/C31H39NO6/c1-30-13-12-27-31(2,18-35-29(38-27)15-20-6-4-3-5-7-20)26(30)11-9-23(33)22(30)16-28(34)32-17-21-8-10-24-25(14-21)37-19-36-24/h3-8,10,14,22-23,26-27,29,33H,9,11-13,15-19H2,1-2H3,(H,32,34)/t22-,23-,26?,27-,29-,30+,31+/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-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-ylmethyl)acetamide has a molecular weight of 521.65 g/mol, XLogP of 4.60, 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,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 is sourced from PubChem (CID 23955792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).