3-[(4aR,6S,8S,8aR)-6-hydroxy-6-methoxycarbonyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]-2,3-dihydroxypropanoic acid;actinium

C17H28Ac3O9 — CID 58633225

IUPAC3-[(4aR,6S,8S,8aR)-6-hydroxy-6-methoxycarbonyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]-2,3-dihydroxypropanoic acid;actinium
SMILESCOC(=O)[C@@]1(O)C[C@H]2OC(C)(C)C(C)(C)O[C@@H]2[C@H](C(O)C(O)C(=O)O)C1.[Ac].[Ac].[Ac]
InChIInChI=1S/C17H28O9.3Ac/c1-15(2)16(3,4)26-12-8(10(18)11(19)13(20)21)6-17(23,14(22)24-5)7-9(12)25-15;;;/h8-12,18-19,23H,6-7H2,1-5H3,(H,20,21);;;/t8-,9+,10?,11?,12+,17-;;;/m0.../s1
InChIKeyBRZFYJGVYVWGRZ-NCSKGSBBSA-N
MW1057.40 g/mol
LogP-0.55
Rot. Bonds4

About 3-[(4aR,6S,8S,8aR)-6-hydroxy-6-methoxycarbonyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]-2,3-dihydroxypropanoic acid;actinium

3-[(4aR,6S,8S,8aR)-6-hydroxy-6-methoxycarbonyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]-2,3-dihydroxypropanoic acid;actinium (PubChem CID 58633225) has the molecular formula C17H28Ac3O9 and a molecular weight of 1057.40 g/mol. Its IUPAC name is 3-[(4aR,6S,8S,8aR)-6-hydroxy-6-methoxycarbonyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]-2,3-dihydroxypropanoic acid;actinium.

Molecular Properties

Compound Name3-[(4aR,6S,8S,8aR)-6-hydroxy-6-methoxycarbonyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]-2,3-dihydroxypropanoic acid;actinium
PubChem CID58633225
Molecular FormulaC17H28Ac3O9
Molecular Weight1057.40 g/mol
Exact Mass1057.26
IUPAC Name3-[(4aR,6S,8S,8aR)-6-hydroxy-6-methoxycarbonyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]-2,3-dihydroxypropanoic acid;actinium
SMILESCOC(=O)[C@@]1(O)C[C@H]2OC(C)(C)C(C)(C)O[C@@H]2[C@H](C(O)C(O)C(=O)O)C1.[Ac].[Ac].[Ac]
InChIInChI=1S/C17H28O9.3Ac/c1-15(2)16(3,4)26-12-8(10(18)11(19)13(20)21)6-17(23,14(22)24-5)7-9(12)25-15;;;/h8-12,18-19,23H,6-7H2,1-5H3,(H,20,21);;;/t8-,9+,10?,11?,12+,17-;;;/m0.../s1
InChIKeyBRZFYJGVYVWGRZ-NCSKGSBBSA-N
XLogP-0.55
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001057.40
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[(4aR,6S,8S,8aR)-6-hydroxy-6-methoxycarbonyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]-2,3-dihydroxypropanoic acid;actinium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,6S,8S,8aR)-6-hydroxy-6-methoxycarbonyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]-2,3-dihydroxypropanoic acid;actinium?
The IUPAC name of 3-[(4aR,6S,8S,8aR)-6-hydroxy-6-methoxycarbonyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]-2,3-dihydroxypropanoic acid;actinium (CID 58633225) is 3-[(4aR,6S,8S,8aR)-6-hydroxy-6-methoxycarbonyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]-2,3-dihydroxypropanoic acid;actinium.
What is the SMILES notation for 3-[(4aR,6S,8S,8aR)-6-hydroxy-6-methoxycarbonyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]-2,3-dihydroxypropanoic acid;actinium?
The canonical SMILES for 3-[(4aR,6S,8S,8aR)-6-hydroxy-6-methoxycarbonyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]-2,3-dihydroxypropanoic acid;actinium 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)C(=O)O)C1.[Ac].[Ac].[Ac].
What is the InChIKey of 3-[(4aR,6S,8S,8aR)-6-hydroxy-6-methoxycarbonyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]-2,3-dihydroxypropanoic acid;actinium?
The InChIKey is BRZFYJGVYVWGRZ-NCSKGSBBSA-N. The full InChI is InChI=1S/C17H28O9.3Ac/c1-15(2)16(3,4)26-12-8(10(18)11(19)13(20)21)6-17(23,14(22)24-5)7-9(12)25-15;;;/h8-12,18-19,23H,6-7H2,1-5H3,(H,20,21);;;/t8-,9+,10?,11?,12+,17-;;;/m0.../s1.
What are the key properties of 3-[(4aR,6S,8S,8aR)-6-hydroxy-6-methoxycarbonyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]-2,3-dihydroxypropanoic acid;actinium?
3-[(4aR,6S,8S,8aR)-6-hydroxy-6-methoxycarbonyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]-2,3-dihydroxypropanoic acid;actinium has a molecular weight of 1057.40 g/mol, XLogP of -0.55, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,6S,8S,8aR)-6-hydroxy-6-methoxycarbonyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]-2,3-dihydroxypropanoic acid;actinium is sourced from PubChem (CID 58633225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).