[(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

C24H40O7S — CID 58103742

IUPAC[(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
SMILESCC(=O)O[C@H]1C[C@@H](C)CC[C@]1(C)C1CC[C@@]2(C)C(CCC23OCCO3)[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C24H40O7S/c1-16-6-9-22(3,21(14-16)31-17(2)25)19-7-10-23(4)20(18(19)15-30-32(5,26)27)8-11-24(23)28-12-13-29-24/h16,18-21H,6-15H2,1-5H3/t16-,18+,19?,20?,21-,22+,23-/m0/s1
InChIKeyHAHRQNQITZAVBS-PRZSTYFTSA-N
MW472.64 g/mol
LogP3.91
Rot. Bonds5

About [(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

[(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 (PubChem CID 58103742) has the molecular formula C24H40O7S and a molecular weight of 472.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58103742
Molecular FormulaC24H40O7S
Molecular Weight472.64 g/mol
Exact Mass472.25
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C[C@@H](C)CC[C@]1(C)C1CC[C@@]2(C)C(CCC23OCCO3)[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C24H40O7S/c1-16-6-9-22(3,21(14-16)31-17(2)25)19-7-10-23(4)20(18(19)15-30-32(5,26)27)8-11-24(23)28-12-13-29-24/h16,18-21H,6-15H2,1-5H3/t16-,18+,19?,20?,21-,22+,23-/m0/s1
InChIKeyHAHRQNQITZAVBS-PRZSTYFTSA-N
XLogP3.91
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(1S,3S,4R)-4-[(4'R,7'aS)-4'-(aminomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-4-methylcyclohexane-1,3-diol;(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(azidomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;acetic acid;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate
CID 160926472
[(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
[(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
[(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
[(4R,7aS)-5-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate;[(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(methylsulfonyloxymethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate
CID 123532568
[(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
(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
(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
methyl 4-methyl-2-[(6,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl)methylamino]pentanoate
CID 123944887
[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17S)-12-acetyloxy-3,10,13-trimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 58225191
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C[C@@H](C)CC[C@]1(C)C1CC[C@@]2(C)C(CCC23OCCO3)[C@@H]1COS(C)(=O)=O.
What is the InChIKey of [(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?
The InChIKey is HAHRQNQITZAVBS-PRZSTYFTSA-N. The full InChI is InChI=1S/C24H40O7S/c1-16-6-9-22(3,21(14-16)31-17(2)25)19-7-10-23(4)20(18(19)15-30-32(5,26)27)8-11-24(23)28-12-13-29-24/h16,18-21H,6-15H2,1-5H3/t16-,18+,19?,20?,21-,22+,23-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 472.64 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58103742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).