(3aR,7aR)-3a,7a-dimethyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3,5,6,7-tetrahydroinden-4-one

C22H40O2Si — CID 165366991

IUPAC(3aR,7aR)-3a,7a-dimethyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3,5,6,7-tetrahydroinden-4-one
SMILESC[C@H](CCCC(C)(C)O[Si](C)(C)C)C1=CC[C@@]2(C)C(=O)CCC[C@]12C
InChIInChI=1S/C22H40O2Si/c1-17(11-9-14-20(2,3)24-25(6,7)8)18-13-16-22(5)19(23)12-10-15-21(18,22)4/h13,17H,9-12,14-16H2,1-8H3/t17-,21-,22+/m1/s1
InChIKeyIXURTUTZQAQTKG-YHYVQYDKSA-N
MW364.65 g/mol
LogP6.52
Rot. Bonds7

About (3aR,7aR)-3a,7a-dimethyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3,5,6,7-tetrahydroinden-4-one

(3aR,7aR)-3a,7a-dimethyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3,5,6,7-tetrahydroinden-4-one (PubChem CID 165366991) has the molecular formula C22H40O2Si and a molecular weight of 364.65 g/mol. Its IUPAC name is (3aR,7aR)-3a,7a-dimethyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3,5,6,7-tetrahydroinden-4-one.

Molecular Properties

Compound Name(3aR,7aR)-3a,7a-dimethyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3,5,6,7-tetrahydroinden-4-one
PubChem CID165366991
Molecular FormulaC22H40O2Si
Molecular Weight364.65 g/mol
Exact Mass364.28
IUPAC Name(3aR,7aR)-3a,7a-dimethyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3,5,6,7-tetrahydroinden-4-one
SMILESC[C@H](CCCC(C)(C)O[Si](C)(C)C)C1=CC[C@@]2(C)C(=O)CCC[C@]12C
InChIInChI=1S/C22H40O2Si/c1-17(11-9-14-20(2,3)24-25(6,7)8)18-13-16-22(5)19(23)12-10-15-21(18,22)4/h13,17H,9-12,14-16H2,1-8H3/t17-,21-,22+/m1/s1
InChIKeyIXURTUTZQAQTKG-YHYVQYDKSA-N
XLogP6.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.65
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3a,7a-dimethyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3,5,6,7-tetrahydroinden-4-one?
The IUPAC name of (3aR,7aR)-3a,7a-dimethyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3,5,6,7-tetrahydroinden-4-one (CID 165366991) is (3aR,7aR)-3a,7a-dimethyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3,5,6,7-tetrahydroinden-4-one.
What is the SMILES notation for (3aR,7aR)-3a,7a-dimethyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3,5,6,7-tetrahydroinden-4-one?
The canonical SMILES for (3aR,7aR)-3a,7a-dimethyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3,5,6,7-tetrahydroinden-4-one is C[C@H](CCCC(C)(C)O[Si](C)(C)C)C1=CC[C@@]2(C)C(=O)CCC[C@]12C.
What is the InChIKey of (3aR,7aR)-3a,7a-dimethyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3,5,6,7-tetrahydroinden-4-one?
The InChIKey is IXURTUTZQAQTKG-YHYVQYDKSA-N. The full InChI is InChI=1S/C22H40O2Si/c1-17(11-9-14-20(2,3)24-25(6,7)8)18-13-16-22(5)19(23)12-10-15-21(18,22)4/h13,17H,9-12,14-16H2,1-8H3/t17-,21-,22+/m1/s1.
What are the key properties of (3aR,7aR)-3a,7a-dimethyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3,5,6,7-tetrahydroinden-4-one?
(3aR,7aR)-3a,7a-dimethyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3,5,6,7-tetrahydroinden-4-one has a molecular weight of 364.65 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3a,7a-dimethyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3,5,6,7-tetrahydroinden-4-one is sourced from PubChem (CID 165366991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).