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

C21H38O2Si — CID 57177837

IUPAC(3R)-3-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]butanal
SMILESC[C@H](CC=O)C1=CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C21H38O2Si/c1-16(13-15-22)17-10-8-11-18-19(12-9-14-21(17,18)5)23-24(6,7)20(2,3)4/h10,15-16,18-19H,8-9,11-14H2,1-7H3/t16-,18+,19+,21-/m1/s1
InChIKeyWJTLKYSFWLFMJT-BOFXEDATSA-N
MW350.62 g/mol
LogP6.13
Rot. Bonds5

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

(3R)-3-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]butanal (PubChem CID 57177837) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is (3R)-3-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]butanal.

Molecular Properties

Compound Name(3R)-3-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]butanal
PubChem CID57177837
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name(3R)-3-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]butanal
SMILESC[C@H](CC=O)C1=CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C21H38O2Si/c1-16(13-15-22)17-10-8-11-18-19(12-9-14-21(17,18)5)23-24(6,7)20(2,3)4/h10,15-16,18-19H,8-9,11-14H2,1-7H3/t16-,18+,19+,21-/m1/s1
InChIKeyWJTLKYSFWLFMJT-BOFXEDATSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 56.13
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-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]butanal?
The IUPAC name of (3R)-3-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]butanal (CID 57177837) is (3R)-3-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]butanal.
What is the SMILES notation for (3R)-3-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]butanal?
The canonical SMILES for (3R)-3-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]butanal is C[C@H](CC=O)C1=CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of (3R)-3-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]butanal?
The InChIKey is WJTLKYSFWLFMJT-BOFXEDATSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-16(13-15-22)17-10-8-11-18-19(12-9-14-21(17,18)5)23-24(6,7)20(2,3)4/h10,15-16,18-19H,8-9,11-14H2,1-7H3/t16-,18+,19+,21-/m1/s1.
What are the key properties of (3R)-3-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]butanal?
(3R)-3-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]butanal has a molecular weight of 350.62 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]butanal is sourced from PubChem (CID 57177837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).