[(1S,3S,4R)-4-[(1S,3aS,4S,5S,7R,7aR)-1,7-dimethyl-4-(methylsulfonyloxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate

C29H54O6SSi — CID 175352800

IUPAC[(1S,3S,4R)-4-[(1S,3aS,4S,5S,7R,7aR)-1,7-dimethyl-4-(methylsulfonyloxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC[C@](C)([C@H]2C[C@@H](C)[C@@H]3[C@H](CC[C@@H]3C)[C@@H]2COS(C)(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C29H54O6SSi/c1-19-11-12-24-25(18-33-36(8,31)32)26(15-20(2)27(19)24)29(7)14-13-23(35-21(3)30)16-22(29)17-34-37(9,10)28(4,5)6/h19-20,22-27H,11-18H2,1-10H3/t19-,20+,22+,23-,24+,25-,26-,27+,29-/m0/s1
InChIKeyLAWZUBQUKMYCPO-APHWQJRYSA-N
MW558.90 g/mol
LogP6.66
Rot. Bonds8

About [(1S,3S,4R)-4-[(1S,3aS,4S,5S,7R,7aR)-1,7-dimethyl-4-(methylsulfonyloxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate

[(1S,3S,4R)-4-[(1S,3aS,4S,5S,7R,7aR)-1,7-dimethyl-4-(methylsulfonyloxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate (PubChem CID 175352800) has the molecular formula C29H54O6SSi and a molecular weight of 558.90 g/mol. Its IUPAC name is [(1S,3S,4R)-4-[(1S,3aS,4S,5S,7R,7aR)-1,7-dimethyl-4-(methylsulfonyloxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3S,4R)-4-[(1S,3aS,4S,5S,7R,7aR)-1,7-dimethyl-4-(methylsulfonyloxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate
PubChem CID175352800
Molecular FormulaC29H54O6SSi
Molecular Weight558.90 g/mol
Exact Mass558.34
IUPAC Name[(1S,3S,4R)-4-[(1S,3aS,4S,5S,7R,7aR)-1,7-dimethyl-4-(methylsulfonyloxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC[C@](C)([C@H]2C[C@@H](C)[C@@H]3[C@H](CC[C@@H]3C)[C@@H]2COS(C)(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C29H54O6SSi/c1-19-11-12-24-25(18-33-36(8,31)32)26(15-20(2)27(19)24)29(7)14-13-23(35-21(3)30)16-22(29)17-34-37(9,10)28(4,5)6/h19-20,22-27H,11-18H2,1-10H3/t19-,20+,22+,23-,24+,25-,26-,27+,29-/m0/s1
InChIKeyLAWZUBQUKMYCPO-APHWQJRYSA-N
XLogP6.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.90
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3S,4R)-4-[(1S,3aS,4S,5S,7R,7aR)-1,7-dimethyl-4-(methylsulfonyloxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate with MolForge

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Related Compounds

N-[[(1S,3aS,4S,5S,7R,7aR)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 175103971
[(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-(methylsulfonyloxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methyl acetate
CID 156687094
[(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
tert-butyl N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]carbamate
CID 131745872
[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylcarbamic acid
CID 90424019
methyl (4R)-4-[(1R,4S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate
CID 58349588
[10,13-dimethyl-17-(methylsulfonyloxymethyl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 3287256
(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 158698275
[5-acetyloxy-2-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate
CID 76726212
[5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate
CID 76726187
methyl (8R,9R,10R,13S,14S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 57050466
N-[[(3aS,4R,5S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]methyl]pentanamide
CID 90423933

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R)-4-[(1S,3aS,4S,5S,7R,7aR)-1,7-dimethyl-4-(methylsulfonyloxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate?
The IUPAC name of [(1S,3S,4R)-4-[(1S,3aS,4S,5S,7R,7aR)-1,7-dimethyl-4-(methylsulfonyloxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate (CID 175352800) is [(1S,3S,4R)-4-[(1S,3aS,4S,5S,7R,7aR)-1,7-dimethyl-4-(methylsulfonyloxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate.
What is the SMILES notation for [(1S,3S,4R)-4-[(1S,3aS,4S,5S,7R,7aR)-1,7-dimethyl-4-(methylsulfonyloxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate?
The canonical SMILES for [(1S,3S,4R)-4-[(1S,3aS,4S,5S,7R,7aR)-1,7-dimethyl-4-(methylsulfonyloxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate is CC(=O)O[C@H]1CC[C@](C)([C@H]2C[C@@H](C)[C@@H]3[C@H](CC[C@@H]3C)[C@@H]2COS(C)(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(1S,3S,4R)-4-[(1S,3aS,4S,5S,7R,7aR)-1,7-dimethyl-4-(methylsulfonyloxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate?
The InChIKey is LAWZUBQUKMYCPO-APHWQJRYSA-N. The full InChI is InChI=1S/C29H54O6SSi/c1-19-11-12-24-25(18-33-36(8,31)32)26(15-20(2)27(19)24)29(7)14-13-23(35-21(3)30)16-22(29)17-34-37(9,10)28(4,5)6/h19-20,22-27H,11-18H2,1-10H3/t19-,20+,22+,23-,24+,25-,26-,27+,29-/m0/s1.
What are the key properties of [(1S,3S,4R)-4-[(1S,3aS,4S,5S,7R,7aR)-1,7-dimethyl-4-(methylsulfonyloxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate?
[(1S,3S,4R)-4-[(1S,3aS,4S,5S,7R,7aR)-1,7-dimethyl-4-(methylsulfonyloxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate has a molecular weight of 558.90 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R)-4-[(1S,3aS,4S,5S,7R,7aR)-1,7-dimethyl-4-(methylsulfonyloxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate is sourced from PubChem (CID 175352800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).