actinium;[(S)-[(1S,5S)-1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-[(2R,5S)-5-hydroxy-2-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-6-oxocyclohexyl]methyl] acetate

C23H36Ac2O8 — CID 59046638

IUPACactinium;[(S)-[(1S,5S)-1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-[(2R,5S)-5-hydroxy-2-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-6-oxocyclohexyl]methyl] acetate
SMILESCC(=O)O[C@@H](C1C(=O)[C@@H](O)CC(C)[C@@]1(C)C(=O)[C@@H](C)O)[C@]1(O)C[C@H](O)C(C)=CC1(C)C.[Ac].[Ac]
InChIInChI=1S/C23H36O8.2Ac/c1-11-9-21(5,6)23(30,10-16(11)27)20(31-14(4)25)17-18(28)15(26)8-12(2)22(17,7)19(29)13(3)24;;/h9,12-13,15-17,20,24,26-27,30H,8,10H2,1-7H3;;/t12?,13-,15+,16+,17?,20+,22-,23-;;/m1../s1
InChIKeyWUWMDUBDFHTYCR-DTYAXDRESA-N
MW894.53 g/mol
LogP0.93
Rot. Bonds5

About actinium;[(S)-[(1S,5S)-1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-[(2R,5S)-5-hydroxy-2-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-6-oxocyclohexyl]methyl] acetate

actinium;[(S)-[(1S,5S)-1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-[(2R,5S)-5-hydroxy-2-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-6-oxocyclohexyl]methyl] acetate (PubChem CID 59046638) has the molecular formula C23H36Ac2O8 and a molecular weight of 894.53 g/mol. Its IUPAC name is actinium;[(S)-[(1S,5S)-1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-[(2R,5S)-5-hydroxy-2-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-6-oxocyclohexyl]methyl] acetate.

Molecular Properties

Compound Nameactinium;[(S)-[(1S,5S)-1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-[(2R,5S)-5-hydroxy-2-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-6-oxocyclohexyl]methyl] acetate
PubChem CID59046638
Molecular FormulaC23H36Ac2O8
Molecular Weight894.53 g/mol
Exact Mass894.30
IUPAC Nameactinium;[(S)-[(1S,5S)-1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-[(2R,5S)-5-hydroxy-2-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-6-oxocyclohexyl]methyl] acetate
SMILESCC(=O)O[C@@H](C1C(=O)[C@@H](O)CC(C)[C@@]1(C)C(=O)[C@@H](C)O)[C@]1(O)C[C@H](O)C(C)=CC1(C)C.[Ac].[Ac]
InChIInChI=1S/C23H36O8.2Ac/c1-11-9-21(5,6)23(30,10-16(11)27)20(31-14(4)25)17-18(28)15(26)8-12(2)22(17,7)19(29)13(3)24;;/h9,12-13,15-17,20,24,26-27,30H,8,10H2,1-7H3;;/t12?,13-,15+,16+,17?,20+,22-,23-;;/m1../s1
InChIKeyWUWMDUBDFHTYCR-DTYAXDRESA-N
XLogP0.93
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500894.53
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze actinium;[(S)-[(1S,5S)-1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-[(2R,5S)-5-hydroxy-2-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-6-oxocyclohexyl]methyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of actinium;[(S)-[(1S,5S)-1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-[(2R,5S)-5-hydroxy-2-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-6-oxocyclohexyl]methyl] acetate?
The IUPAC name of actinium;[(S)-[(1S,5S)-1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-[(2R,5S)-5-hydroxy-2-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-6-oxocyclohexyl]methyl] acetate (CID 59046638) is actinium;[(S)-[(1S,5S)-1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-[(2R,5S)-5-hydroxy-2-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-6-oxocyclohexyl]methyl] acetate.
What is the SMILES notation for actinium;[(S)-[(1S,5S)-1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-[(2R,5S)-5-hydroxy-2-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-6-oxocyclohexyl]methyl] acetate?
The canonical SMILES for actinium;[(S)-[(1S,5S)-1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-[(2R,5S)-5-hydroxy-2-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-6-oxocyclohexyl]methyl] acetate is CC(=O)O[C@@H](C1C(=O)[C@@H](O)CC(C)[C@@]1(C)C(=O)[C@@H](C)O)[C@]1(O)C[C@H](O)C(C)=CC1(C)C.[Ac].[Ac].
What is the InChIKey of actinium;[(S)-[(1S,5S)-1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-[(2R,5S)-5-hydroxy-2-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-6-oxocyclohexyl]methyl] acetate?
The InChIKey is WUWMDUBDFHTYCR-DTYAXDRESA-N. The full InChI is InChI=1S/C23H36O8.2Ac/c1-11-9-21(5,6)23(30,10-16(11)27)20(31-14(4)25)17-18(28)15(26)8-12(2)22(17,7)19(29)13(3)24;;/h9,12-13,15-17,20,24,26-27,30H,8,10H2,1-7H3;;/t12?,13-,15+,16+,17?,20+,22-,23-;;/m1../s1.
What are the key properties of actinium;[(S)-[(1S,5S)-1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-[(2R,5S)-5-hydroxy-2-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-6-oxocyclohexyl]methyl] acetate?
actinium;[(S)-[(1S,5S)-1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-[(2R,5S)-5-hydroxy-2-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-6-oxocyclohexyl]methyl] acetate has a molecular weight of 894.53 g/mol, XLogP of 0.93, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;[(S)-[(1S,5S)-1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]-[(2R,5S)-5-hydroxy-2-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-6-oxocyclohexyl]methyl] acetate is sourced from PubChem (CID 59046638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).