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

C30H39FO8S — CID 123354139

IUPAC2-O-(cyclopentanecarbonyloxymethyl) 6-O-(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCC(CC)C(=O)OCOC(=O)C1C2CC(CSc3ccc(F)c(C)c3)C(C(=O)OCOC(=O)C3CCCC3)C21
InChIInChI=1S/C30H39FO8S/c1-4-18(5-2)27(32)36-15-39-30(35)26-22-13-20(14-40-21-10-11-23(31)17(3)12-21)24(25(22)26)29(34)38-16-37-28(33)19-8-6-7-9-19/h10-12,18-20,22,24-26H,4-9,13-16H2,1-3H3
InChIKeyKYTMWHQCJZELMF-UHFFFAOYSA-N
MW578.70 g/mol
LogP5.44
Rot. Bonds13

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

2-O-(cyclopentanecarbonyloxymethyl) 6-O-(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 123354139) has the molecular formula C30H39FO8S and a molecular weight of 578.70 g/mol. Its IUPAC name is 2-O-(cyclopentanecarbonyloxymethyl) 6-O-(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-(cyclopentanecarbonyloxymethyl) 6-O-(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID123354139
Molecular FormulaC30H39FO8S
Molecular Weight578.70 g/mol
Exact Mass578.23
IUPAC Name2-O-(cyclopentanecarbonyloxymethyl) 6-O-(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCC(CC)C(=O)OCOC(=O)C1C2CC(CSc3ccc(F)c(C)c3)C(C(=O)OCOC(=O)C3CCCC3)C21
InChIInChI=1S/C30H39FO8S/c1-4-18(5-2)27(32)36-15-39-30(35)26-22-13-20(14-40-21-10-11-23(31)17(3)12-21)24(25(22)26)29(34)38-16-37-28(33)19-8-6-7-9-19/h10-12,18-20,22,24-26H,4-9,13-16H2,1-3H3
InChIKeyKYTMWHQCJZELMF-UHFFFAOYSA-N
XLogP5.44
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 55.44
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 2-O-(cyclopentanecarbonyloxymethyl) 6-O-(2-ethylbutanoyloxymethyl) 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 2-O-(cyclopentanecarbonyloxymethyl) 6-O-(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of 2-O-(cyclopentanecarbonyloxymethyl) 6-O-(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 123354139) is 2-O-(cyclopentanecarbonyloxymethyl) 6-O-(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for 2-O-(cyclopentanecarbonyloxymethyl) 6-O-(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for 2-O-(cyclopentanecarbonyloxymethyl) 6-O-(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCC(CC)C(=O)OCOC(=O)C1C2CC(CSc3ccc(F)c(C)c3)C(C(=O)OCOC(=O)C3CCCC3)C21.
What is the InChIKey of 2-O-(cyclopentanecarbonyloxymethyl) 6-O-(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is KYTMWHQCJZELMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FO8S/c1-4-18(5-2)27(32)36-15-39-30(35)26-22-13-20(14-40-21-10-11-23(31)17(3)12-21)24(25(22)26)29(34)38-16-37-28(33)19-8-6-7-9-19/h10-12,18-20,22,24-26H,4-9,13-16H2,1-3H3.
What are the key properties of 2-O-(cyclopentanecarbonyloxymethyl) 6-O-(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
2-O-(cyclopentanecarbonyloxymethyl) 6-O-(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 578.70 g/mol, XLogP of 5.44, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(cyclopentanecarbonyloxymethyl) 6-O-(2-ethylbutanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 123354139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).