bis(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C30H41FO8S — CID 123785094

IUPACbis(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCC(CC)C(=O)OCOC(=O)C1C(CSc2ccc(F)c(C)c2)CC2C(C(=O)OCOC(=O)C(CC)CC)C21
InChIInChI=1S/C30H41FO8S/c1-6-18(7-2)27(32)36-15-38-29(34)24-20(14-40-21-10-11-23(31)17(5)12-21)13-22-25(24)26(22)30(35)39-16-37-28(33)19(8-3)9-4/h10-12,18-20,22,24-26H,6-9,13-16H2,1-5H3
InChIKeySMAHWDBDCIXDST-UHFFFAOYSA-N
MW580.72 g/mol
LogP5.68
Rot. Bonds15

About bis(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

bis(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 123785094) has the molecular formula C30H41FO8S and a molecular weight of 580.72 g/mol. Its IUPAC name is bis(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namebis(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID123785094
Molecular FormulaC30H41FO8S
Molecular Weight580.72 g/mol
Exact Mass580.25
IUPAC Namebis(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCC(CC)C(=O)OCOC(=O)C1C(CSc2ccc(F)c(C)c2)CC2C(C(=O)OCOC(=O)C(CC)CC)C21
InChIInChI=1S/C30H41FO8S/c1-6-18(7-2)27(32)36-15-38-29(34)24-20(14-40-21-10-11-23(31)17(5)12-21)13-22-25(24)26(22)30(35)39-16-37-28(33)19(8-3)9-4/h10-12,18-20,22,24-26H,6-9,13-16H2,1-5H3
InChIKeySMAHWDBDCIXDST-UHFFFAOYSA-N
XLogP5.68
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 55.68
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 bis(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of bis(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 123785094) is bis(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for bis(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for bis(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCC(CC)C(=O)OCOC(=O)C1C(CSc2ccc(F)c(C)c2)CC2C(C(=O)OCOC(=O)C(CC)CC)C21.
What is the InChIKey of bis(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is SMAHWDBDCIXDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FO8S/c1-6-18(7-2)27(32)36-15-38-29(34)24-20(14-40-21-10-11-23(31)17(5)12-21)13-22-25(24)26(22)30(35)39-16-37-28(33)19(8-3)9-4/h10-12,18-20,22,24-26H,6-9,13-16H2,1-5H3.
What are the key properties of bis(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
bis(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 580.72 g/mol, XLogP of 5.68, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 123785094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).