3-[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-2-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanal

C20H38O2Si — CID 10871488

IUPAC3-[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-2-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanal
SMILESCC1(C)CCC[C@]2(C)[C@@H](CCC=O)[C@](C)(O[Si](C)(C)C)CC[C@@H]12
InChIInChI=1S/C20H38O2Si/c1-18(2)12-9-13-19(3)16(18)11-14-20(4,22-23(5,6)7)17(19)10-8-15-21/h15-17H,8-14H2,1-7H3/t16-,17+,19-,20+/m0/s1
InChIKeyHNIHSVMPPLIKTG-KVPLUYHFSA-N
MW338.61 g/mol
LogP5.82
Rot. Bonds5

About 3-[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-2-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanal

3-[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-2-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanal (PubChem CID 10871488) has the molecular formula C20H38O2Si and a molecular weight of 338.61 g/mol. Its IUPAC name is 3-[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-2-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanal.

Molecular Properties

Compound Name3-[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-2-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanal
PubChem CID10871488
Molecular FormulaC20H38O2Si
Molecular Weight338.61 g/mol
Exact Mass338.26
IUPAC Name3-[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-2-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanal
SMILESCC1(C)CCC[C@]2(C)[C@@H](CCC=O)[C@](C)(O[Si](C)(C)C)CC[C@@H]12
InChIInChI=1S/C20H38O2Si/c1-18(2)12-9-13-19(3)16(18)11-14-20(4,22-23(5,6)7)17(19)10-8-15-21/h15-17H,8-14H2,1-7H3/t16-,17+,19-,20+/m0/s1
InChIKeyHNIHSVMPPLIKTG-KVPLUYHFSA-N
XLogP5.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.61
LogP ≤ 55.82
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-2-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanal?
The IUPAC name of 3-[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-2-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanal (CID 10871488) is 3-[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-2-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanal.
What is the SMILES notation for 3-[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-2-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanal?
The canonical SMILES for 3-[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-2-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanal is CC1(C)CCC[C@]2(C)[C@@H](CCC=O)[C@](C)(O[Si](C)(C)C)CC[C@@H]12.
What is the InChIKey of 3-[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-2-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanal?
The InChIKey is HNIHSVMPPLIKTG-KVPLUYHFSA-N. The full InChI is InChI=1S/C20H38O2Si/c1-18(2)12-9-13-19(3)16(18)11-14-20(4,22-23(5,6)7)17(19)10-8-15-21/h15-17H,8-14H2,1-7H3/t16-,17+,19-,20+/m0/s1.
What are the key properties of 3-[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-2-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanal?
3-[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-2-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanal has a molecular weight of 338.61 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-2-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanal is sourced from PubChem (CID 10871488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).