(2S,3S,3aR,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

C19H36O2Si — CID 62706454

IUPAC(2S,3S,3aR,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC(C)[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)CCC(=O)C[C@H]12
InChIInChI=1S/C19H36O2Si/c1-13(2)17-15-11-14(20)9-10-19(15,6)12-16(17)21-22(7,8)18(3,4)5/h13,15-17H,9-12H2,1-8H3/t15-,16+,17+,19-/m1/s1
InChIKeyGFHJDOPDVLESFO-VUHPKUFZSA-N
MW324.58 g/mol
LogP5.43
Rot. Bonds3

About (2S,3S,3aR,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

(2S,3S,3aR,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (PubChem CID 62706454) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is (2S,3S,3aR,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.

Molecular Properties

Compound Name(2S,3S,3aR,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
PubChem CID62706454
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Name(2S,3S,3aR,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC(C)[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)CCC(=O)C[C@H]12
InChIInChI=1S/C19H36O2Si/c1-13(2)17-15-11-14(20)9-10-19(15,6)12-16(17)21-22(7,8)18(3,4)5/h13,15-17H,9-12H2,1-8H3/t15-,16+,17+,19-/m1/s1
InChIKeyGFHJDOPDVLESFO-VUHPKUFZSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The IUPAC name of (2S,3S,3aR,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (CID 62706454) is (2S,3S,3aR,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.
What is the SMILES notation for (2S,3S,3aR,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The canonical SMILES for (2S,3S,3aR,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is CC(C)[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)CCC(=O)C[C@H]12.
What is the InChIKey of (2S,3S,3aR,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The InChIKey is GFHJDOPDVLESFO-VUHPKUFZSA-N. The full InChI is InChI=1S/C19H36O2Si/c1-13(2)17-15-11-14(20)9-10-19(15,6)12-16(17)21-22(7,8)18(3,4)5/h13,15-17H,9-12H2,1-8H3/t15-,16+,17+,19-/m1/s1.
What are the key properties of (2S,3S,3aR,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
(2S,3S,3aR,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one has a molecular weight of 324.58 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is sourced from PubChem (CID 62706454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).