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

C20H36O2Si — CID 10854397

IUPAC(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CC=O)=CC[C@@H]12
InChIInChI=1S/C20H36O2Si/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/h11,15-16,18-19H,6-10,12-14H2,1-5H3/t16-,18+,19+,20-/m1/s1
InChIKeyUTIUSPCCMAVXQC-BTHPGYMESA-N
MW336.59 g/mol
LogP5.74
Rot. Bonds8

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

(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal (PubChem CID 10854397) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal.

Molecular Properties

Compound Name(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
PubChem CID10854397
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CC=O)=CC[C@@H]12
InChIInChI=1S/C20H36O2Si/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/h11,15-16,18-19H,6-10,12-14H2,1-5H3/t16-,18+,19+,20-/m1/s1
InChIKeyUTIUSPCCMAVXQC-BTHPGYMESA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal?
The IUPAC name of (3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal (CID 10854397) is (3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal.
What is the SMILES notation for (3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal?
The canonical SMILES for (3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CC=O)=CC[C@@H]12.
What is the InChIKey of (3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal?
The InChIKey is UTIUSPCCMAVXQC-BTHPGYMESA-N. The full InChI is InChI=1S/C20H36O2Si/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/h11,15-16,18-19H,6-10,12-14H2,1-5H3/t16-,18+,19+,20-/m1/s1.
What are the key properties of (3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal?
(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal has a molecular weight of 336.59 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal is sourced from PubChem (CID 10854397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).