[(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl] acetate

C22H30O5S — CID 10363990

IUPAC[(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl] acetate
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H](Sc1ccccc1)C[C@@H]2OC(C)=O
InChIInChI=1S/C22H30O5S/c1-16(23)27-22-14-18(28-17-6-4-3-5-7-17)8-9-19-20(22)10-11-21(19)26-15-25-13-12-24-2/h3-9,18-22H,10-15H2,1-2H3/t18-,19-,20-,21+,22+/m1/s1
InChIKeyXRCLRBWWMOKKCU-YXIAPDDASA-N
MW406.54 g/mol
LogP4.07
Rot. Bonds9

About [(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl] acetate

[(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl] acetate (PubChem CID 10363990) has the molecular formula C22H30O5S and a molecular weight of 406.54 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-yl] acetate.

Molecular Properties

Compound Name[(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl] acetate
PubChem CID10363990
Molecular FormulaC22H30O5S
Molecular Weight406.54 g/mol
Exact Mass406.18
IUPAC Name[(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl] acetate
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H](Sc1ccccc1)C[C@@H]2OC(C)=O
InChIInChI=1S/C22H30O5S/c1-16(23)27-22-14-18(28-17-6-4-3-5-7-17)8-9-19-20(22)10-11-21(19)26-15-25-13-12-24-2/h3-9,18-22H,10-15H2,1-2H3/t18-,19-,20-,21+,22+/m1/s1
InChIKeyXRCLRBWWMOKKCU-YXIAPDDASA-N
XLogP4.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-yl] acetate?
The IUPAC name of [(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl] acetate (CID 10363990) is [(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl] acetate.
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-yl] acetate?
The canonical SMILES for [(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl] acetate is COCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H](Sc1ccccc1)C[C@@H]2OC(C)=O.
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-yl] acetate?
The InChIKey is XRCLRBWWMOKKCU-YXIAPDDASA-N. The full InChI is InChI=1S/C22H30O5S/c1-16(23)27-22-14-18(28-17-6-4-3-5-7-17)8-9-19-20(22)10-11-21(19)26-15-25-13-12-24-2/h3-9,18-22H,10-15H2,1-2H3/t18-,19-,20-,21+,22+/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-yl] acetate?
[(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl] acetate has a molecular weight of 406.54 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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-yl] acetate is sourced from PubChem (CID 10363990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).