actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol

C19H28AcO4S — CID 18716221

IUPACactinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol
SMILESCCC1OC(C2COC(C)(C)O2)C(C)C1C(O)Sc1ccccc1.[Ac]
InChIInChI=1S/C19H28O4S.Ac/c1-5-14-16(18(20)24-13-9-7-6-8-10-13)12(2)17(22-14)15-11-21-19(3,4)23-15;/h6-10,12,14-18,20H,5,11H2,1-4H3;
InChIKeyCXVLSHKYGAESII-UHFFFAOYSA-N
MW579.50 g/mol
LogP3.68
Rot. Bonds5

About actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol

actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol (PubChem CID 18716221) has the molecular formula C19H28AcO4S and a molecular weight of 579.50 g/mol. Its IUPAC name is actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol.

Molecular Properties

Compound Nameactinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol
PubChem CID18716221
Molecular FormulaC19H28AcO4S
Molecular Weight579.50 g/mol
Exact Mass579.20
IUPAC Nameactinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol
SMILESCCC1OC(C2COC(C)(C)O2)C(C)C1C(O)Sc1ccccc1.[Ac]
InChIInChI=1S/C19H28O4S.Ac/c1-5-14-16(18(20)24-13-9-7-6-8-10-13)12(2)17(22-14)15-11-21-19(3,4)23-15;/h6-10,12,14-18,20H,5,11H2,1-4H3;
InChIKeyCXVLSHKYGAESII-UHFFFAOYSA-N
XLogP3.68
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5R)-2-(benzenesulfonylmethyl)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-ol
CID 11824127
2-[(1R,2R,6S,10E,14S)-2,4,4,11,15-pentamethyl-9-phenylsulfanyl-3,5,18-trioxatricyclo[12.3.1.02,6]octadeca-10,15-dien-8-yl]propan-2-ol
CID 10983762
(2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol
CID 14167466
(4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 14730010
(1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 134870729
(2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol
CID 134878901
(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol
CID 134879084
(1R,2S,3R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methoxymethoxy)-4-phenylsulfanylbutane-1,3-diol
CID 134879138
(1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 134903303
(4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane
CID 134936782
(2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane
CID 135048532
(2R,4S,5S,6S)-4-[(2S,4R,5S)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane
CID 135050688

Frequently Asked Questions

What is the IUPAC name of actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol?
The IUPAC name of actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol (CID 18716221) is actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol.
What is the SMILES notation for actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol?
The canonical SMILES for actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol is CCC1OC(C2COC(C)(C)O2)C(C)C1C(O)Sc1ccccc1.[Ac].
What is the InChIKey of actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol?
The InChIKey is CXVLSHKYGAESII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4S.Ac/c1-5-14-16(18(20)24-13-9-7-6-8-10-13)12(2)17(22-14)15-11-21-19(3,4)23-15;/h6-10,12,14-18,20H,5,11H2,1-4H3;.
What are the key properties of actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol?
actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol has a molecular weight of 579.50 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol is sourced from PubChem (CID 18716221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).