(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal

C19H34O2Si — CID 15923494

IUPAC(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)C=O)=CC[C@@H]12
InChIInChI=1S/C19H34O2Si/c1-6-22(7-2,8-3)21-18-10-9-13-19(5)16(15(4)14-20)11-12-17(18)19/h11,14-15,17-18H,6-10,12-13H2,1-5H3/t15-,17+,18+,19-/m1/s1
InChIKeyOFMNQUMPMUWHGZ-XGXHKWSGSA-N
MW322.56 g/mol
LogP5.35
Rot. Bonds7

About (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal

(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal (PubChem CID 15923494) has the molecular formula C19H34O2Si and a molecular weight of 322.56 g/mol. Its IUPAC name is (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal
PubChem CID15923494
Molecular FormulaC19H34O2Si
Molecular Weight322.56 g/mol
Exact Mass322.23
IUPAC Name(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)C=O)=CC[C@@H]12
InChIInChI=1S/C19H34O2Si/c1-6-22(7-2,8-3)21-18-10-9-13-19(5)16(15(4)14-20)11-12-17(18)19/h11,14-15,17-18H,6-10,12-13H2,1-5H3/t15-,17+,18+,19-/m1/s1
InChIKeyOFMNQUMPMUWHGZ-XGXHKWSGSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.56
LogP ≤ 55.35
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 (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal?
The IUPAC name of (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal (CID 15923494) is (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal.
What is the SMILES notation for (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal?
The canonical SMILES for (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)C=O)=CC[C@@H]12.
What is the InChIKey of (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal?
The InChIKey is OFMNQUMPMUWHGZ-XGXHKWSGSA-N. The full InChI is InChI=1S/C19H34O2Si/c1-6-22(7-2,8-3)21-18-10-9-13-19(5)16(15(4)14-20)11-12-17(18)19/h11,14-15,17-18H,6-10,12-13H2,1-5H3/t15-,17+,18+,19-/m1/s1.
What are the key properties of (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal?
(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal has a molecular weight of 322.56 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal is sourced from PubChem (CID 15923494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).