[(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate

C20H26O6S — CID 71167537

IUPAC[(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate
SMILESCCCCOCC1O[C@@H](Sc2ccccc2)C2CC(=O)O[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C20H26O6S/c1-3-4-10-23-12-16-19(24-13(2)21)18-15(11-17(22)26-18)20(25-16)27-14-8-6-5-7-9-14/h5-9,15-16,18-20H,3-4,10-12H2,1-2H3/t15?,16?,18-,19-,20+/m1/s1
InChIKeyQBUHAMZWUYGXNG-XZJNCXDESA-N
MW394.49 g/mol
LogP3.18
Rot. Bonds8

About [(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate

[(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate (PubChem CID 71167537) has the molecular formula C20H26O6S and a molecular weight of 394.49 g/mol. Its IUPAC name is [(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate.

Molecular Properties

Compound Name[(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate
PubChem CID71167537
Molecular FormulaC20H26O6S
Molecular Weight394.49 g/mol
Exact Mass394.15
IUPAC Name[(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate
SMILESCCCCOCC1O[C@@H](Sc2ccccc2)C2CC(=O)O[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C20H26O6S/c1-3-4-10-23-12-16-19(24-13(2)21)18-15(11-17(22)26-18)20(25-16)27-14-8-6-5-7-9-14/h5-9,15-16,18-20H,3-4,10-12H2,1-2H3/t15?,16?,18-,19-,20+/m1/s1
InChIKeyQBUHAMZWUYGXNG-XZJNCXDESA-N
XLogP3.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate?
The IUPAC name of [(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate (CID 71167537) is [(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate.
What is the SMILES notation for [(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate?
The canonical SMILES for [(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate is CCCCOCC1O[C@@H](Sc2ccccc2)C2CC(=O)O[C@H]2[C@@H]1OC(C)=O.
What is the InChIKey of [(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate?
The InChIKey is QBUHAMZWUYGXNG-XZJNCXDESA-N. The full InChI is InChI=1S/C20H26O6S/c1-3-4-10-23-12-16-19(24-13(2)21)18-15(11-17(22)26-18)20(25-16)27-14-8-6-5-7-9-14/h5-9,15-16,18-20H,3-4,10-12H2,1-2H3/t15?,16?,18-,19-,20+/m1/s1.
What are the key properties of [(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate?
[(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate has a molecular weight of 394.49 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate is sourced from PubChem (CID 71167537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).