2-O-(butanoyloxymethyl) 6-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C25H31FO8S — CID 123379992

IUPAC2-O-(butanoyloxymethyl) 6-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCCC(=O)OCOC(=O)C1C(CSc2ccc(F)c(C)c2)CC2C(C(=O)OCOC(=O)CC)C21
InChIInChI=1S/C25H31FO8S/c1-4-6-20(28)32-13-33-24(29)21-15(11-35-16-7-8-18(26)14(3)9-16)10-17-22(21)23(17)25(30)34-12-31-19(27)5-2/h7-9,15,17,21-23H,4-6,10-13H2,1-3H3
InChIKeyIFSYWQPOSTUHEU-UHFFFAOYSA-N
MW510.58 g/mol
LogP4.02
Rot. Bonds12

About 2-O-(butanoyloxymethyl) 6-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

2-O-(butanoyloxymethyl) 6-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 123379992) has the molecular formula C25H31FO8S and a molecular weight of 510.58 g/mol. Its IUPAC name is 2-O-(butanoyloxymethyl) 6-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-(butanoyloxymethyl) 6-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID123379992
Molecular FormulaC25H31FO8S
Molecular Weight510.58 g/mol
Exact Mass510.17
IUPAC Name2-O-(butanoyloxymethyl) 6-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCCC(=O)OCOC(=O)C1C(CSc2ccc(F)c(C)c2)CC2C(C(=O)OCOC(=O)CC)C21
InChIInChI=1S/C25H31FO8S/c1-4-6-20(28)32-13-33-24(29)21-15(11-35-16-7-8-18(26)14(3)9-16)10-17-22(21)23(17)25(30)34-12-31-19(27)5-2/h7-9,15,17,21-23H,4-6,10-13H2,1-3H3
InChIKeyIFSYWQPOSTUHEU-UHFFFAOYSA-N
XLogP4.02
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-(butanoyloxymethyl) 6-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of 2-O-(butanoyloxymethyl) 6-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 123379992) is 2-O-(butanoyloxymethyl) 6-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for 2-O-(butanoyloxymethyl) 6-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for 2-O-(butanoyloxymethyl) 6-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCCC(=O)OCOC(=O)C1C(CSc2ccc(F)c(C)c2)CC2C(C(=O)OCOC(=O)CC)C21.
What is the InChIKey of 2-O-(butanoyloxymethyl) 6-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is IFSYWQPOSTUHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FO8S/c1-4-6-20(28)32-13-33-24(29)21-15(11-35-16-7-8-18(26)14(3)9-16)10-17-22(21)23(17)25(30)34-12-31-19(27)5-2/h7-9,15,17,21-23H,4-6,10-13H2,1-3H3.
What are the key properties of 2-O-(butanoyloxymethyl) 6-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
2-O-(butanoyloxymethyl) 6-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 510.58 g/mol, XLogP of 4.02, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(butanoyloxymethyl) 6-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 123379992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).