[(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

C23H36O6S — CID 130402746

IUPAC[(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
SMILESCC(=O)O[C@@H]1[C@@H]([C@@]2(C)CC[C@H](OS)C[C@@H]2CC=O)CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C23H36O6S/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/h11,16-20,30H,4-10,12-14H2,1-3H3/t16-,17-,18-,19-,20+,21-,22-/m0/s1
InChIKeyHFVSRKSOMCNPRJ-GDLCRWSOSA-N
MW440.60 g/mol
LogP4.11
Rot. Bonds5

About [(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

[(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 (PubChem CID 130402746) has the molecular formula C23H36O6S and a molecular weight of 440.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID130402746
Molecular FormulaC23H36O6S
Molecular Weight440.60 g/mol
Exact Mass440.22
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1[C@@H]([C@@]2(C)CC[C@H](OS)C[C@@H]2CC=O)CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C23H36O6S/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/h11,16-20,30H,4-10,12-14H2,1-3H3/t16-,17-,18-,19-,20+,21-,22-/m0/s1
InChIKeyHFVSRKSOMCNPRJ-GDLCRWSOSA-N
XLogP4.11
TPSA71.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-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 with MolForge

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

Launch Full Analysis

Related Compounds

[(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
[(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
[(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
[(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-[(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
(4'R,7'aS)-5'-[(1S,2R,4S)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-1,4-dimethylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol;[(7'aS)-5'-[(1S,2R,4S)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-1,4-dimethylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate;(4R,7aS)-5-[(1S,2R,4S)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;(4R,7aS)-5-[(1S,2R,4S)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-4-hydroxy-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(7'aS)-5'-[(1R,2S,4S)-2-formyl-1,4-dimethylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
CID 159774842
(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-3-propoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11164777
[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
[(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
(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)-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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1[C@@H]([C@@]2(C)CC[C@H](OS)C[C@@H]2CC=O)CC[C@@]2(C)[C@H]1CCC21OCCO1.
What is the InChIKey of [(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?
The InChIKey is HFVSRKSOMCNPRJ-GDLCRWSOSA-N. The full InChI is InChI=1S/C23H36O6S/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/h11,16-20,30H,4-10,12-14H2,1-3H3/t16-,17-,18-,19-,20+,21-,22-/m0/s1.
What are the key properties of [(3'aR,4'R,5'R,7'aS)-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?
[(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 has a molecular weight of 440.60 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 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)-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 is sourced from PubChem (CID 130402746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).