(4R,4aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde

C21H38O5Si — CID 10408594

IUPAC(4R,4aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde
SMILESCOCCOCO[C@@H]1CCCC2CC(O[Si](C)(C)C(C)(C)C)C=C[C@]21C=O
InChIInChI=1S/C21H38O5Si/c1-20(2,3)27(5,6)26-18-10-11-21(15-22)17(14-18)8-7-9-19(21)25-16-24-13-12-23-4/h10-11,15,17-19H,7-9,12-14,16H2,1-6H3/t17?,18?,19-,21+/m1/s1
InChIKeyMKCAJYPJKOYYMD-BRAJZSMUSA-N
MW398.62 g/mol
LogP4.33
Rot. Bonds9

About (4R,4aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde

(4R,4aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde (PubChem CID 10408594) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is (4R,4aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde.

Molecular Properties

Compound Name(4R,4aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde
PubChem CID10408594
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Name(4R,4aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde
SMILESCOCCOCO[C@@H]1CCCC2CC(O[Si](C)(C)C(C)(C)C)C=C[C@]21C=O
InChIInChI=1S/C21H38O5Si/c1-20(2,3)27(5,6)26-18-10-11-21(15-22)17(14-18)8-7-9-19(21)25-16-24-13-12-23-4/h10-11,15,17-19H,7-9,12-14,16H2,1-6H3/t17?,18?,19-,21+/m1/s1
InChIKeyMKCAJYPJKOYYMD-BRAJZSMUSA-N
XLogP4.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde?
The IUPAC name of (4R,4aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde (CID 10408594) is (4R,4aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde.
What is the SMILES notation for (4R,4aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde?
The canonical SMILES for (4R,4aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde is COCCOCO[C@@H]1CCCC2CC(O[Si](C)(C)C(C)(C)C)C=C[C@]21C=O.
What is the InChIKey of (4R,4aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde?
The InChIKey is MKCAJYPJKOYYMD-BRAJZSMUSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-20(2,3)27(5,6)26-18-10-11-21(15-22)17(14-18)8-7-9-19(21)25-16-24-13-12-23-4/h10-11,15,17-19H,7-9,12-14,16H2,1-6H3/t17?,18?,19-,21+/m1/s1.
What are the key properties of (4R,4aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde?
(4R,4aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde has a molecular weight of 398.62 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde is sourced from PubChem (CID 10408594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).