(1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde

C21H36O3Si — CID 51003135

IUPAC(1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
SMILESCC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@@H]12
InChIInChI=1S/C21H36O3Si/c1-19(2,3)25(7,8)24-18-11-12-21(6)16(14-23)15(13-22)9-10-17(21)20(18,4)5/h9,13-14,16-18H,10-12H2,1-8H3/t16-,17-,18-,21+/m0/s1
InChIKeyBXASPXSBNBLFAS-RYLXDESZSA-N
MW364.60 g/mol
LogP5.16
Rot. Bonds4

About (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde

(1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde (PubChem CID 51003135) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde.

Molecular Properties

Compound Name(1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
PubChem CID51003135
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name(1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
SMILESCC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@@H]12
InChIInChI=1S/C21H36O3Si/c1-19(2,3)25(7,8)24-18-11-12-21(6)16(14-23)15(13-22)9-10-17(21)20(18,4)5/h9,13-14,16-18H,10-12H2,1-8H3/t16-,17-,18-,21+/m0/s1
InChIKeyBXASPXSBNBLFAS-RYLXDESZSA-N
XLogP5.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde?
The IUPAC name of (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde (CID 51003135) is (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde.
What is the SMILES notation for (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde?
The canonical SMILES for (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde is CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@@H]12.
What is the InChIKey of (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde?
The InChIKey is BXASPXSBNBLFAS-RYLXDESZSA-N. The full InChI is InChI=1S/C21H36O3Si/c1-19(2,3)25(7,8)24-18-11-12-21(6)16(14-23)15(13-22)9-10-17(21)20(18,4)5/h9,13-14,16-18H,10-12H2,1-8H3/t16-,17-,18-,21+/m0/s1.
What are the key properties of (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde?
(1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde has a molecular weight of 364.60 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde is sourced from PubChem (CID 51003135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).