(2S)-2-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]propanal

C20H38O2Si — CID 57255936

IUPAC(2S)-2-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]propanal
SMILESC[C@H](C=O)[C@H]1CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C20H38O2Si/c1-15(14-21)16-10-8-11-17-18(12-9-13-20(16,17)5)22-23(6,7)19(2,3)4/h14-18H,8-13H2,1-7H3/t15-,16-,17+,18+,20-/m1/s1
InChIKeyJTXCMKQZFSOMCK-PKRADWSKSA-N
MW338.61 g/mol
LogP5.82
Rot. Bonds4

About (2S)-2-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]propanal

(2S)-2-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]propanal (PubChem CID 57255936) has the molecular formula C20H38O2Si and a molecular weight of 338.61 g/mol. Its IUPAC name is (2S)-2-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]propanal
PubChem CID57255936
Molecular FormulaC20H38O2Si
Molecular Weight338.61 g/mol
Exact Mass338.26
IUPAC Name(2S)-2-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]propanal
SMILESC[C@H](C=O)[C@H]1CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C20H38O2Si/c1-15(14-21)16-10-8-11-17-18(12-9-13-20(16,17)5)22-23(6,7)19(2,3)4/h14-18H,8-13H2,1-7H3/t15-,16-,17+,18+,20-/m1/s1
InChIKeyJTXCMKQZFSOMCK-PKRADWSKSA-N
XLogP5.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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 (2S)-2-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]propanal?
The IUPAC name of (2S)-2-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]propanal (CID 57255936) is (2S)-2-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]propanal.
What is the SMILES notation for (2S)-2-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]propanal?
The canonical SMILES for (2S)-2-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]propanal is C[C@H](C=O)[C@H]1CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of (2S)-2-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]propanal?
The InChIKey is JTXCMKQZFSOMCK-PKRADWSKSA-N. The full InChI is InChI=1S/C20H38O2Si/c1-15(14-21)16-10-8-11-17-18(12-9-13-20(16,17)5)22-23(6,7)19(2,3)4/h14-18H,8-13H2,1-7H3/t15-,16-,17+,18+,20-/m1/s1.
What are the key properties of (2S)-2-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]propanal?
(2S)-2-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]propanal has a molecular weight of 338.61 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]propanal is sourced from PubChem (CID 57255936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).