(3aS,4S,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one

C23H42O3Si — CID 155935117

IUPAC(3aS,4S,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one
SMILESCC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]3CCC(=O)[C@]3(C)[C@@H](O)C[C@@H]12
InChIInChI=1S/C23H42O3Si/c1-20(2,3)27(8,9)26-19-12-13-22(6)15-10-11-17(24)23(15,7)18(25)14-16(22)21(19,4)5/h15-16,18-19,25H,10-14H2,1-9H3/t15-,16+,18+,19+,22-,23-/m1/s1
InChIKeyBZHPXSVAMYHTOT-ZJMHZRMMSA-N
MW394.67 g/mol
LogP5.57
Rot. Bonds2

About (3aS,4S,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one

(3aS,4S,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one (PubChem CID 155935117) has the molecular formula C23H42O3Si and a molecular weight of 394.67 g/mol. Its IUPAC name is (3aS,4S,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one.

Molecular Properties

Compound Name(3aS,4S,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one
PubChem CID155935117
Molecular FormulaC23H42O3Si
Molecular Weight394.67 g/mol
Exact Mass394.29
IUPAC Name(3aS,4S,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one
SMILESCC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]3CCC(=O)[C@]3(C)[C@@H](O)C[C@@H]12
InChIInChI=1S/C23H42O3Si/c1-20(2,3)27(8,9)26-19-12-13-22(6)15-10-11-17(24)23(15,7)18(25)14-16(22)21(19,4)5/h15-16,18-19,25H,10-14H2,1-9H3/t15-,16+,18+,19+,22-,23-/m1/s1
InChIKeyBZHPXSVAMYHTOT-ZJMHZRMMSA-N
XLogP5.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4S,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one?
The IUPAC name of (3aS,4S,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one (CID 155935117) is (3aS,4S,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one.
What is the SMILES notation for (3aS,4S,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one?
The canonical SMILES for (3aS,4S,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one is CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]3CCC(=O)[C@]3(C)[C@@H](O)C[C@@H]12.
What is the InChIKey of (3aS,4S,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one?
The InChIKey is BZHPXSVAMYHTOT-ZJMHZRMMSA-N. The full InChI is InChI=1S/C23H42O3Si/c1-20(2,3)27(8,9)26-19-12-13-22(6)15-10-11-17(24)23(15,7)18(25)14-16(22)21(19,4)5/h15-16,18-19,25H,10-14H2,1-9H3/t15-,16+,18+,19+,22-,23-/m1/s1.
What are the key properties of (3aS,4S,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one?
(3aS,4S,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one has a molecular weight of 394.67 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one is sourced from PubChem (CID 155935117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).