[(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-(2-hydroxyethyl)-1-methyl-4-sulfanyloxycyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate

C23H38O6S — CID 118974769

IUPAC[(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-(2-hydroxyethyl)-1-methyl-4-sulfanyloxycyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]([C@@]2(C)CC[C@H](OS)C[C@@H]2CCO)CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C23H38O6S/c1-15(25)28-20-18(21(2)8-4-17(29-30)14-16(21)7-11-24)5-9-22(3)19(20)6-10-23(22)26-12-13-27-23/h16-20,24,30H,4-14H2,1-3H3/t16-,17-,18-,19-,20+,21-,22-/m0/s1
InChIKeyUYWITKQHMOEMHX-GDLCRWSOSA-N
MW442.62 g/mol
LogP3.91
Rot. Bonds5

About [(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-(2-hydroxyethyl)-1-methyl-4-sulfanyloxycyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate

[(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-(2-hydroxyethyl)-1-methyl-4-sulfanyloxycyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate (PubChem CID 118974769) has the molecular formula C23H38O6S and a molecular weight of 442.62 g/mol. Its IUPAC name is [(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-(2-hydroxyethyl)-1-methyl-4-sulfanyloxycyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate.

Molecular Properties

Compound Name[(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-(2-hydroxyethyl)-1-methyl-4-sulfanyloxycyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
PubChem CID118974769
Molecular FormulaC23H38O6S
Molecular Weight442.62 g/mol
Exact Mass442.24
IUPAC Name[(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-(2-hydroxyethyl)-1-methyl-4-sulfanyloxycyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]([C@@]2(C)CC[C@H](OS)C[C@@H]2CCO)CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C23H38O6S/c1-15(25)28-20-18(21(2)8-4-17(29-30)14-16(21)7-11-24)5-9-22(3)19(20)6-10-23(22)26-12-13-27-23/h16-20,24,30H,4-14H2,1-3H3/t16-,17-,18-,19-,20+,21-,22-/m0/s1
InChIKeyUYWITKQHMOEMHX-GDLCRWSOSA-N
XLogP3.91
TPSA74.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.62
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-(2-hydroxyethyl)-1-methyl-4-sulfanyloxycyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate with MolForge

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Related Compounds

[(3'aR,4'R,5'R,7'aS)-7'a-methyl-5'-[(1S,2R,4S)-1-methyl-2-(2-oxoethyl)-4-sulfanyloxycyclohexyl]spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
CID 130402746
[(4'R,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
CID 70643533
[(3'aR,4'R,5'R,7'aS)-5'-[(1S,2R,4S)-1,4-dimethyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
CID 118969603
[(4'R,7'aS)-5'-[(1S,2R,4S)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-4-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
CID 129044814
[(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl] acetate
CID 58103742
[(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol
CID 90423477
[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate
CID 123934059
[(6R,7R,10R,13R,17S)-7-acetyloxy-17-ethyl-10,13-dimethyl-3-nitroso-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
CID 91559670
[(1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl]methanol
CID 130231463
[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate
CID 123708988
CID 69010883
CID 69010883
(13'-bromo-5'-methylspiro[1,3-dioxolane-2,6'-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane]-15'-yl) acetate
CID 56694174

Frequently Asked Questions

What is the IUPAC name of [(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-(2-hydroxyethyl)-1-methyl-4-sulfanyloxycyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate?
The IUPAC name of [(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-(2-hydroxyethyl)-1-methyl-4-sulfanyloxycyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate (CID 118974769) is [(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-(2-hydroxyethyl)-1-methyl-4-sulfanyloxycyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate.
What is the SMILES notation for [(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-(2-hydroxyethyl)-1-methyl-4-sulfanyloxycyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate?
The canonical SMILES for [(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-(2-hydroxyethyl)-1-methyl-4-sulfanyloxycyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate is CC(=O)O[C@@H]1[C@@H]([C@@]2(C)CC[C@H](OS)C[C@@H]2CCO)CC[C@@]2(C)[C@H]1CCC21OCCO1.
What is the InChIKey of [(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-(2-hydroxyethyl)-1-methyl-4-sulfanyloxycyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate?
The InChIKey is UYWITKQHMOEMHX-GDLCRWSOSA-N. The full InChI is InChI=1S/C23H38O6S/c1-15(25)28-20-18(21(2)8-4-17(29-30)14-16(21)7-11-24)5-9-22(3)19(20)6-10-23(22)26-12-13-27-23/h16-20,24,30H,4-14H2,1-3H3/t16-,17-,18-,19-,20+,21-,22-/m0/s1.
What are the key properties of [(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-(2-hydroxyethyl)-1-methyl-4-sulfanyloxycyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate?
[(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-(2-hydroxyethyl)-1-methyl-4-sulfanyloxycyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate has a molecular weight of 442.62 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-(2-hydroxyethyl)-1-methyl-4-sulfanyloxycyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate is sourced from PubChem (CID 118974769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).