2-[(1R,3S,4aS,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde

C22H40O2Si — CID 24851163

IUPAC2-[(1R,3S,4aS,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde
SMILESC=C1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=O
InChIInChI=1S/C22H40O2Si/c1-16-17(11-14-23)22(7)13-10-12-21(5,6)19(22)15-18(16)24-25(8,9)20(2,3)4/h14,17-19H,1,10-13,15H2,2-9H3/t17-,18-,19-,22+/m0/s1
InChIKeyVLJLRDZDYAQWDV-ZVVDCOBXSA-N
MW364.65 g/mol
LogP6.37
Rot. Bonds4

About 2-[(1R,3S,4aS,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde

2-[(1R,3S,4aS,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde (PubChem CID 24851163) has the molecular formula C22H40O2Si and a molecular weight of 364.65 g/mol. Its IUPAC name is 2-[(1R,3S,4aS,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,3S,4aS,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde
PubChem CID24851163
Molecular FormulaC22H40O2Si
Molecular Weight364.65 g/mol
Exact Mass364.28
IUPAC Name2-[(1R,3S,4aS,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde
SMILESC=C1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=O
InChIInChI=1S/C22H40O2Si/c1-16-17(11-14-23)22(7)13-10-12-21(5,6)19(22)15-18(16)24-25(8,9)20(2,3)4/h14,17-19H,1,10-13,15H2,2-9H3/t17-,18-,19-,22+/m0/s1
InChIKeyVLJLRDZDYAQWDV-ZVVDCOBXSA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.65
LogP ≤ 56.37
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 2-[(1R,3S,4aS,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde?
The IUPAC name of 2-[(1R,3S,4aS,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde (CID 24851163) is 2-[(1R,3S,4aS,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R,3S,4aS,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1R,3S,4aS,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde is C=C1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=O.
What is the InChIKey of 2-[(1R,3S,4aS,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde?
The InChIKey is VLJLRDZDYAQWDV-ZVVDCOBXSA-N. The full InChI is InChI=1S/C22H40O2Si/c1-16-17(11-14-23)22(7)13-10-12-21(5,6)19(22)15-18(16)24-25(8,9)20(2,3)4/h14,17-19H,1,10-13,15H2,2-9H3/t17-,18-,19-,22+/m0/s1.
What are the key properties of 2-[(1R,3S,4aS,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde?
2-[(1R,3S,4aS,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde has a molecular weight of 364.65 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4aS,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde is sourced from PubChem (CID 24851163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).