6-O-(propanoyloxymethyl) 2-O-(propoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C23H28ClFO7S — CID 123581226

IUPAC6-O-(propanoyloxymethyl) 2-O-(propoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCCOCOC(=O)C1C(CSc2ccc(F)c(Cl)c2)CC2C(C(=O)OCOC(=O)CC)C21
InChIInChI=1S/C23H28ClFO7S/c1-3-7-29-11-31-22(27)19-13(10-33-14-5-6-17(25)16(24)9-14)8-15-20(19)21(15)23(28)32-12-30-18(26)4-2/h5-6,9,13,15,19-21H,3-4,7-8,10-12H2,1-2H3
InChIKeyKVSHCOWOWZGGAT-UHFFFAOYSA-N
MW502.99 g/mol
LogP4.45
Rot. Bonds12

About 6-O-(propanoyloxymethyl) 2-O-(propoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

6-O-(propanoyloxymethyl) 2-O-(propoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 123581226) has the molecular formula C23H28ClFO7S and a molecular weight of 502.99 g/mol. Its IUPAC name is 6-O-(propanoyloxymethyl) 2-O-(propoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-(propanoyloxymethyl) 2-O-(propoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID123581226
Molecular FormulaC23H28ClFO7S
Molecular Weight502.99 g/mol
Exact Mass502.12
IUPAC Name6-O-(propanoyloxymethyl) 2-O-(propoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCCOCOC(=O)C1C(CSc2ccc(F)c(Cl)c2)CC2C(C(=O)OCOC(=O)CC)C21
InChIInChI=1S/C23H28ClFO7S/c1-3-7-29-11-31-22(27)19-13(10-33-14-5-6-17(25)16(24)9-14)8-15-20(19)21(15)23(28)32-12-30-18(26)4-2/h5-6,9,13,15,19-21H,3-4,7-8,10-12H2,1-2H3
InChIKeyKVSHCOWOWZGGAT-UHFFFAOYSA-N
XLogP4.45
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.99
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-O-(propanoyloxymethyl) 2-O-(propoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of 6-O-(propanoyloxymethyl) 2-O-(propoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 123581226) is 6-O-(propanoyloxymethyl) 2-O-(propoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for 6-O-(propanoyloxymethyl) 2-O-(propoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for 6-O-(propanoyloxymethyl) 2-O-(propoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCCOCOC(=O)C1C(CSc2ccc(F)c(Cl)c2)CC2C(C(=O)OCOC(=O)CC)C21.
What is the InChIKey of 6-O-(propanoyloxymethyl) 2-O-(propoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is KVSHCOWOWZGGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFO7S/c1-3-7-29-11-31-22(27)19-13(10-33-14-5-6-17(25)16(24)9-14)8-15-20(19)21(15)23(28)32-12-30-18(26)4-2/h5-6,9,13,15,19-21H,3-4,7-8,10-12H2,1-2H3.
What are the key properties of 6-O-(propanoyloxymethyl) 2-O-(propoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
6-O-(propanoyloxymethyl) 2-O-(propoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 502.99 g/mol, XLogP of 4.45, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(propanoyloxymethyl) 2-O-(propoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 123581226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).