6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one

C24H46O3Si — CID 70935610

IUPAC6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one
SMILESCC[Si](CC)(CC)OC1CCC[C@]2(C)C(C(C)CCC(=O)C(C)(C)O)CCC12
InChIInChI=1S/C24H46O3Si/c1-8-28(9-2,10-3)27-21-12-11-17-24(7)19(14-15-20(21)24)18(4)13-16-22(25)23(5,6)26/h18-21,26H,8-17H2,1-7H3/t18?,19?,20?,21?,24-/m1/s1
InChIKeyKNEOWUUDPAVUIP-WUACOWEFSA-N
MW410.72 g/mol
LogP6.35
Rot. Bonds10

About 6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one

6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one (PubChem CID 70935610) has the molecular formula C24H46O3Si and a molecular weight of 410.72 g/mol. Its IUPAC name is 6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one.

Molecular Properties

Compound Name6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one
PubChem CID70935610
Molecular FormulaC24H46O3Si
Molecular Weight410.72 g/mol
Exact Mass410.32
IUPAC Name6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one
SMILESCC[Si](CC)(CC)OC1CCC[C@]2(C)C(C(C)CCC(=O)C(C)(C)O)CCC12
InChIInChI=1S/C24H46O3Si/c1-8-28(9-2,10-3)27-21-12-11-17-24(7)19(14-15-20(21)24)18(4)13-16-22(25)23(5,6)26/h18-21,26H,8-17H2,1-7H3/t18?,19?,20?,21?,24-/m1/s1
InChIKeyKNEOWUUDPAVUIP-WUACOWEFSA-N
XLogP6.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.72
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one?
The IUPAC name of 6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one (CID 70935610) is 6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one.
What is the SMILES notation for 6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one?
The canonical SMILES for 6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one is CC[Si](CC)(CC)OC1CCC[C@]2(C)C(C(C)CCC(=O)C(C)(C)O)CCC12.
What is the InChIKey of 6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one?
The InChIKey is KNEOWUUDPAVUIP-WUACOWEFSA-N. The full InChI is InChI=1S/C24H46O3Si/c1-8-28(9-2,10-3)27-21-12-11-17-24(7)19(14-15-20(21)24)18(4)13-16-22(25)23(5,6)26/h18-21,26H,8-17H2,1-7H3/t18?,19?,20?,21?,24-/m1/s1.
What are the key properties of 6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one?
6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one has a molecular weight of 410.72 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one is sourced from PubChem (CID 70935610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).