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

C20H36O2Si — CID 21310065

IUPAC(2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propanal
SMILESC[C@H](C=O)C1=CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C20H36O2Si/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/h10,14-15,17-18H,8-9,11-13H2,1-7H3/t15-,17+,18+,20-/m1/s1
InChIKeyDNNHBEVOZPQUHZ-HGKSCXNLSA-N
MW336.59 g/mol
LogP5.74
Rot. Bonds4

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

(2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propanal (PubChem CID 21310065) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propanal
PubChem CID21310065
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propanal
SMILESC[C@H](C=O)C1=CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C20H36O2Si/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/h10,14-15,17-18H,8-9,11-13H2,1-7H3/t15-,17+,18+,20-/m1/s1
InChIKeyDNNHBEVOZPQUHZ-HGKSCXNLSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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 (2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propanal?
The IUPAC name of (2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propanal (CID 21310065) is (2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propanal.
What is the SMILES notation for (2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propanal?
The canonical SMILES for (2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propanal is C[C@H](C=O)C1=CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of (2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propanal?
The InChIKey is DNNHBEVOZPQUHZ-HGKSCXNLSA-N. The full InChI is InChI=1S/C20H36O2Si/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/h10,14-15,17-18H,8-9,11-13H2,1-7H3/t15-,17+,18+,20-/m1/s1.
What are the key properties of (2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propanal?
(2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propanal has a molecular weight of 336.59 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propanal is sourced from PubChem (CID 21310065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).