actinium;methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate

C17H30Ac3O8 — CID 58633199

IUPACactinium;methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@H]2OC(C)(C)C(C)(C)O[C@@H]2[C@H](C(O)C(O)CO)C1.[Ac].[Ac].[Ac]
InChIInChI=1S/C17H30O8.3Ac/c1-15(2)16(3,4)25-13-9(12(20)10(19)8-18)6-17(22,14(21)23-5)7-11(13)24-15;;;/h9-13,18-20,22H,6-8H2,1-5H3;;;/t9-,10?,11+,12?,13+,17-;;;/m0.../s1
InChIKeyTUZIGMIQHMEOOT-DKZBBUNFSA-N
MW1043.42 g/mol
LogP-0.64
Rot. Bonds4

About actinium;methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate

actinium;methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate (PubChem CID 58633199) has the molecular formula C17H30Ac3O8 and a molecular weight of 1043.42 g/mol. Its IUPAC name is actinium;methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate.

Molecular Properties

Compound Nameactinium;methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
PubChem CID58633199
Molecular FormulaC17H30Ac3O8
Molecular Weight1043.42 g/mol
Exact Mass1043.28
IUPAC Nameactinium;methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@H]2OC(C)(C)C(C)(C)O[C@@H]2[C@H](C(O)C(O)CO)C1.[Ac].[Ac].[Ac]
InChIInChI=1S/C17H30O8.3Ac/c1-15(2)16(3,4)25-13-9(12(20)10(19)8-18)6-17(22,14(21)23-5)7-11(13)24-15;;;/h9-13,18-20,22H,6-8H2,1-5H3;;;/t9-,10?,11+,12?,13+,17-;;;/m0.../s1
InChIKeyTUZIGMIQHMEOOT-DKZBBUNFSA-N
XLogP-0.64
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001043.42
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze actinium;methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate with MolForge

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Related Compounds

(1S,2S,4S,7R,9R,13R,14S,15S,16S,17S)-4,13,16-trihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11-dione
CID 101612408
NCGC00384765-01_C20H32O9_(1beta,2alpha,4xi,5xi,9xi,11alpha,12alpha,13xi,15beta)-1,2,4,11,12,14,15-Heptahydroxypicrasan-16-one
CID 51136370
[(3S,4aR,6aS,10S,10bS)-3-ethyl-6,10,10b-trihydroxy-3,7,7,10a-tetramethyl-1-oxo-2,4a,5,6,6a,8,9,10-octahydrobenzo[f]chromen-5-yl] acetate
CID 44357877
[(3R,4aR,6aS,10S,10bS)-6,10,10b-trihydroxy-3,7,7,10a-tetramethyl-3-(oxiran-2-yl)-1-oxo-2,4a,5,6,6a,8,9,10-octahydrobenzo[f]chromen-5-yl] acetate
CID 44357878
[(3R,4aR,6aS,10S,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-3-(oxiran-2-yl)-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
CID 44363631
[(3S,4aR,6aS,10S,10bS)-3-ethyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
CID 44363806
14,15-Dihydroforskolin
CID 194193
(2S,3S,4aR,6S,8R,8aR)-Octahydro-6,8-dihydroxy-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6-carboxylic Acid Methyl Ester
CID 10710815
methyl (2S,3S,4aR,6S,8S,8aR)-6,8-dihydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
CID 10758027
(1S,3R,4R,5S)-1,3,4-trihydroxy-5-(2-hydroxypropyl)cyclohexane-1-carboxylic acid
CID 10911468
methyl (2S,4R,4aR,5aS,9aS,10aR)-2,4-dihydroxy-5a,9a-dimethoxy-3,4,4a,6,7,8,9,10a-octahydro-1H-dibenzo-p-dioxin-2-carboxylate
CID 11046230
(1-Hexadecanoyl-2,3,4,5,6-pentahydroxycyclohexyl) hexadecanoate
CID 91268673

Frequently Asked Questions

What is the IUPAC name of actinium;methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The IUPAC name of actinium;methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate (CID 58633199) is actinium;methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate.
What is the SMILES notation for actinium;methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The canonical SMILES for actinium;methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate is COC(=O)[C@@]1(O)C[C@H]2OC(C)(C)C(C)(C)O[C@@H]2[C@H](C(O)C(O)CO)C1.[Ac].[Ac].[Ac].
What is the InChIKey of actinium;methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The InChIKey is TUZIGMIQHMEOOT-DKZBBUNFSA-N. The full InChI is InChI=1S/C17H30O8.3Ac/c1-15(2)16(3,4)25-13-9(12(20)10(19)8-18)6-17(22,14(21)23-5)7-11(13)24-15;;;/h9-13,18-20,22H,6-8H2,1-5H3;;;/t9-,10?,11+,12?,13+,17-;;;/m0.../s1.
What are the key properties of actinium;methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
actinium;methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate has a molecular weight of 1043.42 g/mol, XLogP of -0.64, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate is sourced from PubChem (CID 58633199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).