actinium;(4'bS,8'aR,9'S,10'aS)-9'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-6,8a,9,10-tetrahydro-5H-phenanthrene]-3'-one

C20H28AcO4 — CID 58802165

IUPACactinium;(4'bS,8'aR,9'S,10'aS)-9'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-6,8a,9,10-tetrahydro-5H-phenanthrene]-3'-one
SMILESCC1(C)[C@@H]2[C@@H](O)C[C@@]3(C)C=CC(=O)C=C3[C@@]2(C)CCC12OCCO2.[Ac]
InChIInChI=1S/C20H28O4.Ac/c1-17(2)16-14(22)12-18(3)6-5-13(21)11-15(18)19(16,4)7-8-20(17)23-9-10-24-20;/h5-6,11,14,16,22H,7-10,12H2,1-4H3;/t14-,16-,18+,19+;/m0./s1
InChIKeyULMBOEDTGXQJSR-ILFIDANNSA-N
MW559.44 g/mol
LogP3.01
Rot. Bonds

About actinium;(4'bS,8'aR,9'S,10'aS)-9'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-6,8a,9,10-tetrahydro-5H-phenanthrene]-3'-one

actinium;(4'bS,8'aR,9'S,10'aS)-9'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-6,8a,9,10-tetrahydro-5H-phenanthrene]-3'-one (PubChem CID 58802165) has the molecular formula C20H28AcO4 and a molecular weight of 559.44 g/mol. Its IUPAC name is actinium;(4'bS,8'aR,9'S,10'aS)-9'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-6,8a,9,10-tetrahydro-5H-phenanthrene]-3'-one.

Molecular Properties

Compound Nameactinium;(4'bS,8'aR,9'S,10'aS)-9'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-6,8a,9,10-tetrahydro-5H-phenanthrene]-3'-one
PubChem CID58802165
Molecular FormulaC20H28AcO4
Molecular Weight559.44 g/mol
Exact Mass559.23
IUPAC Nameactinium;(4'bS,8'aR,9'S,10'aS)-9'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-6,8a,9,10-tetrahydro-5H-phenanthrene]-3'-one
SMILESCC1(C)[C@@H]2[C@@H](O)C[C@@]3(C)C=CC(=O)C=C3[C@@]2(C)CCC12OCCO2.[Ac]
InChIInChI=1S/C20H28O4.Ac/c1-17(2)16-14(22)12-18(3)6-5-13(21)11-15(18)19(16,4)7-8-20(17)23-9-10-24-20;/h5-6,11,14,16,22H,7-10,12H2,1-4H3;/t14-,16-,18+,19+;/m0./s1
InChIKeyULMBOEDTGXQJSR-ILFIDANNSA-N
XLogP3.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze actinium;(4'bS,8'aR,9'S,10'aS)-9'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-6,8a,9,10-tetrahydro-5H-phenanthrene]-3'-one with MolForge

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Related Compounds

(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one
CID 59853541
(8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 91023473
(6S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,2'-oxirane]-3,17-dione
CID 86307677
(4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde
CID 88858959
(8'S,10'S,13'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 164643719
(7R)-6,6-dimethyl-1,4-dioxaspiro[4.5]decan-7-ol
CID 135272503
(4'aR,8'R)-8'-hydroxy-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 15624595
(8'S,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 14601725
(8'S,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 70952181
(2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one
CID 154967058
methyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate
CID 70672100
methyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate
CID 70907475

Frequently Asked Questions

What is the IUPAC name of actinium;(4'bS,8'aR,9'S,10'aS)-9'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-6,8a,9,10-tetrahydro-5H-phenanthrene]-3'-one?
The IUPAC name of actinium;(4'bS,8'aR,9'S,10'aS)-9'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-6,8a,9,10-tetrahydro-5H-phenanthrene]-3'-one (CID 58802165) is actinium;(4'bS,8'aR,9'S,10'aS)-9'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-6,8a,9,10-tetrahydro-5H-phenanthrene]-3'-one.
What is the SMILES notation for actinium;(4'bS,8'aR,9'S,10'aS)-9'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-6,8a,9,10-tetrahydro-5H-phenanthrene]-3'-one?
The canonical SMILES for actinium;(4'bS,8'aR,9'S,10'aS)-9'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-6,8a,9,10-tetrahydro-5H-phenanthrene]-3'-one is CC1(C)[C@@H]2[C@@H](O)C[C@@]3(C)C=CC(=O)C=C3[C@@]2(C)CCC12OCCO2.[Ac].
What is the InChIKey of actinium;(4'bS,8'aR,9'S,10'aS)-9'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-6,8a,9,10-tetrahydro-5H-phenanthrene]-3'-one?
The InChIKey is ULMBOEDTGXQJSR-ILFIDANNSA-N. The full InChI is InChI=1S/C20H28O4.Ac/c1-17(2)16-14(22)12-18(3)6-5-13(21)11-15(18)19(16,4)7-8-20(17)23-9-10-24-20;/h5-6,11,14,16,22H,7-10,12H2,1-4H3;/t14-,16-,18+,19+;/m0./s1.
What are the key properties of actinium;(4'bS,8'aR,9'S,10'aS)-9'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-6,8a,9,10-tetrahydro-5H-phenanthrene]-3'-one?
actinium;(4'bS,8'aR,9'S,10'aS)-9'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-6,8a,9,10-tetrahydro-5H-phenanthrene]-3'-one has a molecular weight of 559.44 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(4'bS,8'aR,9'S,10'aS)-9'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-6,8a,9,10-tetrahydro-5H-phenanthrene]-3'-one is sourced from PubChem (CID 58802165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).