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

C26H29FO8S — CID 123332436

IUPACbis(cyclopropanecarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCc1cc(SCC2CC3C(C(=O)OCOC(=O)C4CC4)C3C2C(=O)OCOC(=O)C2CC2)ccc1F
InChIInChI=1S/C26H29FO8S/c1-13-8-17(6-7-19(13)27)36-10-16-9-18-21(20(16)25(30)34-11-32-23(28)14-2-3-14)22(18)26(31)35-12-33-24(29)15-4-5-15/h6-8,14-16,18,20-22H,2-5,9-12H2,1H3
InChIKeyYOSVQQGQYBGISE-UHFFFAOYSA-N
MW520.58 g/mol
LogP3.63
Rot. Bonds11

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

bis(cyclopropanecarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 123332436) has the molecular formula C26H29FO8S and a molecular weight of 520.58 g/mol. Its IUPAC name is bis(cyclopropanecarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namebis(cyclopropanecarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID123332436
Molecular FormulaC26H29FO8S
Molecular Weight520.58 g/mol
Exact Mass520.16
IUPAC Namebis(cyclopropanecarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCc1cc(SCC2CC3C(C(=O)OCOC(=O)C4CC4)C3C2C(=O)OCOC(=O)C2CC2)ccc1F
InChIInChI=1S/C26H29FO8S/c1-13-8-17(6-7-19(13)27)36-10-16-9-18-21(20(16)25(30)34-11-32-23(28)14-2-3-14)22(18)26(31)35-12-33-24(29)15-4-5-15/h6-8,14-16,18,20-22H,2-5,9-12H2,1H3
InChIKeyYOSVQQGQYBGISE-UHFFFAOYSA-N
XLogP3.63
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 53.63
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(cyclopropanecarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of bis(cyclopropanecarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 123332436) is bis(cyclopropanecarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for bis(cyclopropanecarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for bis(cyclopropanecarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is Cc1cc(SCC2CC3C(C(=O)OCOC(=O)C4CC4)C3C2C(=O)OCOC(=O)C2CC2)ccc1F.
What is the InChIKey of bis(cyclopropanecarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is YOSVQQGQYBGISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FO8S/c1-13-8-17(6-7-19(13)27)36-10-16-9-18-21(20(16)25(30)34-11-32-23(28)14-2-3-14)22(18)26(31)35-12-33-24(29)15-4-5-15/h6-8,14-16,18,20-22H,2-5,9-12H2,1H3.
What are the key properties of bis(cyclopropanecarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
bis(cyclopropanecarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 520.58 g/mol, XLogP of 3.63, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopropanecarbonyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 123332436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).