(4S)-4-[(2R)-2-[(1R,7aS)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]cyclopent-2-en-1-one

C21H36O2Si — CID 70187608

IUPAC(4S)-4-[(2R)-2-[(1R,7aS)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]cyclopent-2-en-1-one
SMILESC[C@H](C[C@@H]1C=CC(=O)C1)[C@H]1CCC2C(O[Si](C)(C)C)CCC[C@]21C
InChIInChI=1S/C21H36O2Si/c1-15(13-16-8-9-17(22)14-16)18-10-11-19-20(23-24(3,4)5)7-6-12-21(18,19)2/h8-9,15-16,18-20H,6-7,10-14H2,1-5H3/t15-,16+,18-,19?,20?,21+/m1/s1
InChIKeyBFFCPTSLEYURGE-VUNVWYPTSA-N
MW348.60 g/mol
LogP5.59
Rot. Bonds5

About (4S)-4-[(2R)-2-[(1R,7aS)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]cyclopent-2-en-1-one

(4S)-4-[(2R)-2-[(1R,7aS)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]cyclopent-2-en-1-one (PubChem CID 70187608) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (4S)-4-[(2R)-2-[(1R,7aS)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-[(2R)-2-[(1R,7aS)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]cyclopent-2-en-1-one
PubChem CID70187608
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(4S)-4-[(2R)-2-[(1R,7aS)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]cyclopent-2-en-1-one
SMILESC[C@H](C[C@@H]1C=CC(=O)C1)[C@H]1CCC2C(O[Si](C)(C)C)CCC[C@]21C
InChIInChI=1S/C21H36O2Si/c1-15(13-16-8-9-17(22)14-16)18-10-11-19-20(23-24(3,4)5)7-6-12-21(18,19)2/h8-9,15-16,18-20H,6-7,10-14H2,1-5H3/t15-,16+,18-,19?,20?,21+/m1/s1
InChIKeyBFFCPTSLEYURGE-VUNVWYPTSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 55.59
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 (4S)-4-[(2R)-2-[(1R,7aS)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]cyclopent-2-en-1-one?
The IUPAC name of (4S)-4-[(2R)-2-[(1R,7aS)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]cyclopent-2-en-1-one (CID 70187608) is (4S)-4-[(2R)-2-[(1R,7aS)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]cyclopent-2-en-1-one.
What is the SMILES notation for (4S)-4-[(2R)-2-[(1R,7aS)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]cyclopent-2-en-1-one?
The canonical SMILES for (4S)-4-[(2R)-2-[(1R,7aS)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]cyclopent-2-en-1-one is C[C@H](C[C@@H]1C=CC(=O)C1)[C@H]1CCC2C(O[Si](C)(C)C)CCC[C@]21C.
What is the InChIKey of (4S)-4-[(2R)-2-[(1R,7aS)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]cyclopent-2-en-1-one?
The InChIKey is BFFCPTSLEYURGE-VUNVWYPTSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-15(13-16-8-9-17(22)14-16)18-10-11-19-20(23-24(3,4)5)7-6-12-21(18,19)2/h8-9,15-16,18-20H,6-7,10-14H2,1-5H3/t15-,16+,18-,19?,20?,21+/m1/s1.
What are the key properties of (4S)-4-[(2R)-2-[(1R,7aS)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]cyclopent-2-en-1-one?
(4S)-4-[(2R)-2-[(1R,7aS)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]cyclopent-2-en-1-one has a molecular weight of 348.60 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2R)-2-[(1R,7aS)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]cyclopent-2-en-1-one is sourced from PubChem (CID 70187608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).