(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-ol

C20H28O4S — CID 11726303

IUPAC(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-ol
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H](Sc1ccccc1)C[C@@H]2O
InChIInChI=1S/C20H28O4S/c1-22-11-12-23-14-24-20-10-9-17-18(20)8-7-16(13-19(17)21)25-15-5-3-2-4-6-15/h2-8,16-21H,9-14H2,1H3/t16-,17-,18-,19+,20+/m1/s1
InChIKeyDYGWZRATGNXXFY-UEDWAMCQSA-N
MW364.51 g/mol
LogP3.50
Rot. Bonds8

About (1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-ol

(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-ol (PubChem CID 11726303) has the molecular formula C20H28O4S and a molecular weight of 364.51 g/mol. Its IUPAC name is (1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-ol.

Molecular Properties

Compound Name(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-ol
PubChem CID11726303
Molecular FormulaC20H28O4S
Molecular Weight364.51 g/mol
Exact Mass364.17
IUPAC Name(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-ol
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H](Sc1ccccc1)C[C@@H]2O
InChIInChI=1S/C20H28O4S/c1-22-11-12-23-14-24-20-10-9-17-18(20)8-7-16(13-19(17)21)25-15-5-3-2-4-6-15/h2-8,16-21H,9-14H2,1H3/t16-,17-,18-,19+,20+/m1/s1
InChIKeyDYGWZRATGNXXFY-UEDWAMCQSA-N
XLogP3.50
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-ol?
The IUPAC name of (1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-ol (CID 11726303) is (1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-ol.
What is the SMILES notation for (1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-ol?
The canonical SMILES for (1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-ol is COCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H](Sc1ccccc1)C[C@@H]2O.
What is the InChIKey of (1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-ol?
The InChIKey is DYGWZRATGNXXFY-UEDWAMCQSA-N. The full InChI is InChI=1S/C20H28O4S/c1-22-11-12-23-14-24-20-10-9-17-18(20)8-7-16(13-19(17)21)25-15-5-3-2-4-6-15/h2-8,16-21H,9-14H2,1H3/t16-,17-,18-,19+,20+/m1/s1.
What are the key properties of (1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-ol?
(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-ol has a molecular weight of 364.51 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-ol is sourced from PubChem (CID 11726303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).