(3S)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butan-1-ol

C20H40O2Si — CID 70888342

IUPAC(3S)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butan-1-ol
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@@H](C)CCO)CC[C@@H]12
InChIInChI=1S/C20H40O2Si/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/h16-19,21H,6-15H2,1-5H3/t16-,17+,18-,19-,20+/m0/s1
InChIKeyRQNCFGAYQZIENN-LJDSDSDDSA-N
MW340.62 g/mol
LogP5.61
Rot. Bonds8

About (3S)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butan-1-ol

(3S)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butan-1-ol (PubChem CID 70888342) has the molecular formula C20H40O2Si and a molecular weight of 340.62 g/mol. Its IUPAC name is (3S)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butan-1-ol.

Molecular Properties

Compound Name(3S)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butan-1-ol
PubChem CID70888342
Molecular FormulaC20H40O2Si
Molecular Weight340.62 g/mol
Exact Mass340.28
IUPAC Name(3S)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butan-1-ol
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@@H](C)CCO)CC[C@@H]12
InChIInChI=1S/C20H40O2Si/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/h16-19,21H,6-15H2,1-5H3/t16-,17+,18-,19-,20+/m0/s1
InChIKeyRQNCFGAYQZIENN-LJDSDSDDSA-N
XLogP5.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.62
LogP ≤ 55.61
H-Bond Donors ≤ 51
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 (3S)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butan-1-ol?
The IUPAC name of (3S)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butan-1-ol (CID 70888342) is (3S)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butan-1-ol.
What is the SMILES notation for (3S)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butan-1-ol?
The canonical SMILES for (3S)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butan-1-ol is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@@H](C)CCO)CC[C@@H]12.
What is the InChIKey of (3S)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butan-1-ol?
The InChIKey is RQNCFGAYQZIENN-LJDSDSDDSA-N. The full InChI is InChI=1S/C20H40O2Si/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/h16-19,21H,6-15H2,1-5H3/t16-,17+,18-,19-,20+/m0/s1.
What are the key properties of (3S)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butan-1-ol?
(3S)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butan-1-ol has a molecular weight of 340.62 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butan-1-ol is sourced from PubChem (CID 70888342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).