(3S,3aS,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-ol

C20H38O5Si — CID 10000243

IUPAC(3S,3aS,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-ol
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1[C@@H](O)C=CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O5Si/c1-20(2,3)26(5,6)25-17-9-7-8-16(21)19-15(17)10-11-18(19)24-14-23-13-12-22-4/h7-8,15-19,21H,9-14H2,1-6H3/t15-,16-,17-,18-,19-/m0/s1
InChIKeyKXMVTFNAAUXKQZ-VMXHOPILSA-N
MW386.61 g/mol
LogP3.73
Rot. Bonds8

About (3S,3aS,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-ol

(3S,3aS,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-ol (PubChem CID 10000243) has the molecular formula C20H38O5Si and a molecular weight of 386.61 g/mol. Its IUPAC name is (3S,3aS,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-ol.

Molecular Properties

Compound Name(3S,3aS,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-ol
PubChem CID10000243
Molecular FormulaC20H38O5Si
Molecular Weight386.61 g/mol
Exact Mass386.25
IUPAC Name(3S,3aS,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-ol
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1[C@@H](O)C=CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O5Si/c1-20(2,3)26(5,6)25-17-9-7-8-16(21)19-15(17)10-11-18(19)24-14-23-13-12-22-4/h7-8,15-19,21H,9-14H2,1-6H3/t15-,16-,17-,18-,19-/m0/s1
InChIKeyKXMVTFNAAUXKQZ-VMXHOPILSA-N
XLogP3.73
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (3S,3aS,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-ol?
The IUPAC name of (3S,3aS,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-ol (CID 10000243) is (3S,3aS,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-ol.
What is the SMILES notation for (3S,3aS,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-ol?
The canonical SMILES for (3S,3aS,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-ol is COCCOCO[C@H]1CC[C@@H]2[C@H]1[C@@H](O)C=CC[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,3aS,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-ol?
The InChIKey is KXMVTFNAAUXKQZ-VMXHOPILSA-N. The full InChI is InChI=1S/C20H38O5Si/c1-20(2,3)26(5,6)25-17-9-7-8-16(21)19-15(17)10-11-18(19)24-14-23-13-12-22-4/h7-8,15-19,21H,9-14H2,1-6H3/t15-,16-,17-,18-,19-/m0/s1.
What are the key properties of (3S,3aS,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-ol?
(3S,3aS,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-ol has a molecular weight of 386.61 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-ol is sourced from PubChem (CID 10000243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).