(3aR,5R,5aS,6R,7R,8aR,8bR)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-7-methyl-4,5,5a,6,7,8,8a,8b-octahydro-3aH-as-indacen-3-one

C21H36O2Si — CID 99771745

IUPAC(3aR,5R,5aS,6R,7R,8aR,8bR)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-7-methyl-4,5,5a,6,7,8,8a,8b-octahydro-3aH-as-indacen-3-one
SMILESCC[C@H]1[C@H]2[C@H](C[C@H]1C)[C@H]1C=CC(=O)[C@@H]1C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O2Si/c1-8-14-13(2)11-17-15-9-10-18(22)16(15)12-19(20(14)17)23-24(6,7)21(3,4)5/h9-10,13-17,19-20H,8,11-12H2,1-7H3/t13-,14-,15+,16-,17-,19-,20+/m1/s1
InChIKeyCKNINXOKQQTTGZ-QYSKAWQBSA-N
MW348.60 g/mol
LogP5.45
Rot. Bonds3

About (3aR,5R,5aS,6R,7R,8aR,8bR)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-7-methyl-4,5,5a,6,7,8,8a,8b-octahydro-3aH-as-indacen-3-one

(3aR,5R,5aS,6R,7R,8aR,8bR)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-7-methyl-4,5,5a,6,7,8,8a,8b-octahydro-3aH-as-indacen-3-one (PubChem CID 99771745) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (3aR,5R,5aS,6R,7R,8aR,8bR)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-7-methyl-4,5,5a,6,7,8,8a,8b-octahydro-3aH-as-indacen-3-one.

Molecular Properties

Compound Name(3aR,5R,5aS,6R,7R,8aR,8bR)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-7-methyl-4,5,5a,6,7,8,8a,8b-octahydro-3aH-as-indacen-3-one
PubChem CID99771745
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(3aR,5R,5aS,6R,7R,8aR,8bR)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-7-methyl-4,5,5a,6,7,8,8a,8b-octahydro-3aH-as-indacen-3-one
SMILESCC[C@H]1[C@H]2[C@H](C[C@H]1C)[C@H]1C=CC(=O)[C@@H]1C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O2Si/c1-8-14-13(2)11-17-15-9-10-18(22)16(15)12-19(20(14)17)23-24(6,7)21(3,4)5/h9-10,13-17,19-20H,8,11-12H2,1-7H3/t13-,14-,15+,16-,17-,19-,20+/m1/s1
InChIKeyCKNINXOKQQTTGZ-QYSKAWQBSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,5R,5aS,6R,7R,8aR,8bR)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-7-methyl-4,5,5a,6,7,8,8a,8b-octahydro-3aH-as-indacen-3-one with MolForge

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Related Compounds

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(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 11558490
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one
CID 102300600
(2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10357243
(3aR,4S,6R,7Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-9-one
CID 139262763
8-[tert-butyl(dimethyl)silyl]oxyheptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 12574465
tert-butyl-dimethyl-[(1-methyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)oxy]silane
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CID 11100395
(1R,2S,3S,4R,5R,7R,9R,11S,12S,15R)-8-[tert-butyl(dimethyl)silyl]oxyheptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 124820228
(3aR,4S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 174065408
methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexylidene]acetate
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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,5aS,6R,7R,8aR,8bR)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-7-methyl-4,5,5a,6,7,8,8a,8b-octahydro-3aH-as-indacen-3-one?
The IUPAC name of (3aR,5R,5aS,6R,7R,8aR,8bR)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-7-methyl-4,5,5a,6,7,8,8a,8b-octahydro-3aH-as-indacen-3-one (CID 99771745) is (3aR,5R,5aS,6R,7R,8aR,8bR)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-7-methyl-4,5,5a,6,7,8,8a,8b-octahydro-3aH-as-indacen-3-one.
What is the SMILES notation for (3aR,5R,5aS,6R,7R,8aR,8bR)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-7-methyl-4,5,5a,6,7,8,8a,8b-octahydro-3aH-as-indacen-3-one?
The canonical SMILES for (3aR,5R,5aS,6R,7R,8aR,8bR)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-7-methyl-4,5,5a,6,7,8,8a,8b-octahydro-3aH-as-indacen-3-one is CC[C@H]1[C@H]2[C@H](C[C@H]1C)[C@H]1C=CC(=O)[C@@H]1C[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aR,5R,5aS,6R,7R,8aR,8bR)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-7-methyl-4,5,5a,6,7,8,8a,8b-octahydro-3aH-as-indacen-3-one?
The InChIKey is CKNINXOKQQTTGZ-QYSKAWQBSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-8-14-13(2)11-17-15-9-10-18(22)16(15)12-19(20(14)17)23-24(6,7)21(3,4)5/h9-10,13-17,19-20H,8,11-12H2,1-7H3/t13-,14-,15+,16-,17-,19-,20+/m1/s1.
What are the key properties of (3aR,5R,5aS,6R,7R,8aR,8bR)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-7-methyl-4,5,5a,6,7,8,8a,8b-octahydro-3aH-as-indacen-3-one?
(3aR,5R,5aS,6R,7R,8aR,8bR)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-7-methyl-4,5,5a,6,7,8,8a,8b-octahydro-3aH-as-indacen-3-one has a molecular weight of 348.60 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,5aS,6R,7R,8aR,8bR)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-7-methyl-4,5,5a,6,7,8,8a,8b-octahydro-3aH-as-indacen-3-one is sourced from PubChem (CID 99771745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).