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

C26H33FO8S — CID 123305047

IUPAC6-O-(2-methylbutanoyloxymethyl) 2-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCC(=O)OCOC(=O)C1C(CSc2ccc(F)c(C)c2)CC2C(C(=O)OCOC(=O)C(C)CC)C21
InChIInChI=1S/C26H33FO8S/c1-5-14(3)24(29)33-13-35-26(31)23-18-10-16(11-36-17-7-8-19(27)15(4)9-17)21(22(18)23)25(30)34-12-32-20(28)6-2/h7-9,14,16,18,21-23H,5-6,10-13H2,1-4H3
InChIKeyKIEHLURISOTICO-UHFFFAOYSA-N
MW524.61 g/mol
LogP4.27
Rot. Bonds12

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

6-O-(2-methylbutanoyloxymethyl) 2-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 123305047) has the molecular formula C26H33FO8S and a molecular weight of 524.61 g/mol. Its IUPAC name is 6-O-(2-methylbutanoyloxymethyl) 2-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-(2-methylbutanoyloxymethyl) 2-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID123305047
Molecular FormulaC26H33FO8S
Molecular Weight524.61 g/mol
Exact Mass524.19
IUPAC Name6-O-(2-methylbutanoyloxymethyl) 2-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCC(=O)OCOC(=O)C1C(CSc2ccc(F)c(C)c2)CC2C(C(=O)OCOC(=O)C(C)CC)C21
InChIInChI=1S/C26H33FO8S/c1-5-14(3)24(29)33-13-35-26(31)23-18-10-16(11-36-17-7-8-19(27)15(4)9-17)21(22(18)23)25(30)34-12-32-20(28)6-2/h7-9,14,16,18,21-23H,5-6,10-13H2,1-4H3
InChIKeyKIEHLURISOTICO-UHFFFAOYSA-N
XLogP4.27
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-O-(2-methylbutanoyloxymethyl) 2-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-O-(2-methylbutanoyloxymethyl) 2-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of 6-O-(2-methylbutanoyloxymethyl) 2-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 123305047) is 6-O-(2-methylbutanoyloxymethyl) 2-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for 6-O-(2-methylbutanoyloxymethyl) 2-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for 6-O-(2-methylbutanoyloxymethyl) 2-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCC(=O)OCOC(=O)C1C(CSc2ccc(F)c(C)c2)CC2C(C(=O)OCOC(=O)C(C)CC)C21.
What is the InChIKey of 6-O-(2-methylbutanoyloxymethyl) 2-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is KIEHLURISOTICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FO8S/c1-5-14(3)24(29)33-13-35-26(31)23-18-10-16(11-36-17-7-8-19(27)15(4)9-17)21(22(18)23)25(30)34-12-32-20(28)6-2/h7-9,14,16,18,21-23H,5-6,10-13H2,1-4H3.
What are the key properties of 6-O-(2-methylbutanoyloxymethyl) 2-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
6-O-(2-methylbutanoyloxymethyl) 2-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 524.61 g/mol, XLogP of 4.27, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2-methylbutanoyloxymethyl) 2-O-(propanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 123305047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).