(4aR,6aS,10bR)-7-[2-(2-methoxyethylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-3-one

C24H35NO6 — CID 59741084

IUPAC(4aR,6aS,10bR)-7-[2-(2-methoxyethylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-3-one
SMILESC=C1CCC2[C@@](C)(CC[C@H]3OC(=O)OC[C@@]23C)C1CC(NCCOC)C1=CCOC1=O
InChIInChI=1S/C24H35NO6/c1-15-5-6-19-23(2,9-7-20-24(19,3)14-30-22(27)31-20)17(15)13-18(25-10-12-28-4)16-8-11-29-21(16)26/h8,17-20,25H,1,5-7,9-14H2,2-4H3/t17?,18?,19?,20-,23+,24+/m1/s1
InChIKeyJIVDFHJJUVXUNC-KWJNIKROSA-N
MW433.55 g/mol
LogP3.39
Rot. Bonds7

About (4aR,6aS,10bR)-7-[2-(2-methoxyethylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-3-one

(4aR,6aS,10bR)-7-[2-(2-methoxyethylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-3-one (PubChem CID 59741084) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is (4aR,6aS,10bR)-7-[2-(2-methoxyethylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-3-one.

Molecular Properties

Compound Name(4aR,6aS,10bR)-7-[2-(2-methoxyethylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-3-one
PubChem CID59741084
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Name(4aR,6aS,10bR)-7-[2-(2-methoxyethylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-3-one
SMILESC=C1CCC2[C@@](C)(CC[C@H]3OC(=O)OC[C@@]23C)C1CC(NCCOC)C1=CCOC1=O
InChIInChI=1S/C24H35NO6/c1-15-5-6-19-23(2,9-7-20-24(19,3)14-30-22(27)31-20)17(15)13-18(25-10-12-28-4)16-8-11-29-21(16)26/h8,17-20,25H,1,5-7,9-14H2,2-4H3/t17?,18?,19?,20-,23+,24+/m1/s1
InChIKeyJIVDFHJJUVXUNC-KWJNIKROSA-N
XLogP3.39
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,6aS,10bR)-7-[2-(2-methoxyethylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-3-one with MolForge

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Related Compounds

4-[2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-methoxyethylamino)ethyl]-2H-furan-5-one
CID 59741111
4-[(1S)-2-[(4aR,6aS,7R,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-hydroxyethyl]-2H-furan-5-one
CID 101362366
methyl 2-[[2-[(6aR,7S,10bR)-3,6a,10b-trimethyl-8-methylidene-3-phenyl-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]amino]-3-phenylpropanoate
CID 59070359
4-[2-[(4aR,6aR,7S,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-ethylsulfanylethyl]-2H-furan-5-one
CID 59070372
4-[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-anilinoethyl]-2H-furan-5-one
CID 59070366
methyl 2-[[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]amino]propanoate
CID 59070391
4-[1-(3,4-dimethoxyanilino)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 20592887
4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-[(2-chlorophenyl)methylamino]ethyl]-2H-furan-5-one
CID 59741081
[(1R,2R,4aR,5S)-2-acetyloxy-5-[2-(3-imidazol-1-ylpropylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 10119714
4-[2-[3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one
CID 172990730
4-[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2H-tetrazol-5-ylamino)ethyl]-2H-furan-5-one
CID 59070364
4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-2H-furan-5-one
CID 25114897

Frequently Asked Questions

What is the IUPAC name of (4aR,6aS,10bR)-7-[2-(2-methoxyethylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-3-one?
The IUPAC name of (4aR,6aS,10bR)-7-[2-(2-methoxyethylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-3-one (CID 59741084) is (4aR,6aS,10bR)-7-[2-(2-methoxyethylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-3-one.
What is the SMILES notation for (4aR,6aS,10bR)-7-[2-(2-methoxyethylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-3-one?
The canonical SMILES for (4aR,6aS,10bR)-7-[2-(2-methoxyethylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-3-one is C=C1CCC2[C@@](C)(CC[C@H]3OC(=O)OC[C@@]23C)C1CC(NCCOC)C1=CCOC1=O.
What is the InChIKey of (4aR,6aS,10bR)-7-[2-(2-methoxyethylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-3-one?
The InChIKey is JIVDFHJJUVXUNC-KWJNIKROSA-N. The full InChI is InChI=1S/C24H35NO6/c1-15-5-6-19-23(2,9-7-20-24(19,3)14-30-22(27)31-20)17(15)13-18(25-10-12-28-4)16-8-11-29-21(16)26/h8,17-20,25H,1,5-7,9-14H2,2-4H3/t17?,18?,19?,20-,23+,24+/m1/s1.
What are the key properties of (4aR,6aS,10bR)-7-[2-(2-methoxyethylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-3-one?
(4aR,6aS,10bR)-7-[2-(2-methoxyethylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-3-one has a molecular weight of 433.55 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aS,10bR)-7-[2-(2-methoxyethylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-3-one is sourced from PubChem (CID 59741084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).