(3R)-3-[(4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol

C20H38O2Si — CID 140609928

IUPAC(3R)-3-[(4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CCO)=CCC12
InChIInChI=1S/C20H38O2Si/c1-6-23(7-2,8-3)22-19-10-9-14-20(5)17(11-12-18(19)20)16(4)13-15-21/h11,16,18-19,21H,6-10,12-15H2,1-5H3/t16-,18?,19+,20-/m1/s1
InChIKeyJZPKBGVVZTZZEG-REINYZJRSA-N
MW338.61 g/mol
LogP5.53
Rot. Bonds8

About (3R)-3-[(4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol

(3R)-3-[(4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol (PubChem CID 140609928) has the molecular formula C20H38O2Si and a molecular weight of 338.61 g/mol. Its IUPAC name is (3R)-3-[(4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol.

Molecular Properties

Compound Name(3R)-3-[(4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol
PubChem CID140609928
Molecular FormulaC20H38O2Si
Molecular Weight338.61 g/mol
Exact Mass338.26
IUPAC Name(3R)-3-[(4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CCO)=CCC12
InChIInChI=1S/C20H38O2Si/c1-6-23(7-2,8-3)22-19-10-9-14-20(5)17(11-12-18(19)20)16(4)13-15-21/h11,16,18-19,21H,6-10,12-15H2,1-5H3/t16-,18?,19+,20-/m1/s1
InChIKeyJZPKBGVVZTZZEG-REINYZJRSA-N
XLogP5.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.61
LogP ≤ 55.53
H-Bond Donors ≤ 51
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 (3R)-3-[(4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol?
The IUPAC name of (3R)-3-[(4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol (CID 140609928) is (3R)-3-[(4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol.
What is the SMILES notation for (3R)-3-[(4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol?
The canonical SMILES for (3R)-3-[(4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CCO)=CCC12.
What is the InChIKey of (3R)-3-[(4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol?
The InChIKey is JZPKBGVVZTZZEG-REINYZJRSA-N. The full InChI is InChI=1S/C20H38O2Si/c1-6-23(7-2,8-3)22-19-10-9-14-20(5)17(11-12-18(19)20)16(4)13-15-21/h11,16,18-19,21H,6-10,12-15H2,1-5H3/t16-,18?,19+,20-/m1/s1.
What are the key properties of (3R)-3-[(4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol?
(3R)-3-[(4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol has a molecular weight of 338.61 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol is sourced from PubChem (CID 140609928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).