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

C23H28ClFO9S — CID 123514941

IUPAC6-O-(ethoxycarbonyloxymethyl) 2-O-(ethoxymethoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOCOCOC(=O)C1C(CSc2ccc(F)c(Cl)c2)CC2C(C(=O)OCOC(=O)OCC)C21
InChIInChI=1S/C23H28ClFO9S/c1-3-29-10-30-11-32-21(26)18-13(9-35-14-5-6-17(25)16(24)8-14)7-15-19(18)20(15)22(27)33-12-34-23(28)31-4-2/h5-6,8,13,15,18-20H,3-4,7,9-12H2,1-2H3
InChIKeyQDZGDNRDXPGSDG-UHFFFAOYSA-N
MW534.99 g/mol
LogP4.25
Rot. Bonds13

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

6-O-(ethoxycarbonyloxymethyl) 2-O-(ethoxymethoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 123514941) has the molecular formula C23H28ClFO9S and a molecular weight of 534.99 g/mol. Its IUPAC name is 6-O-(ethoxycarbonyloxymethyl) 2-O-(ethoxymethoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-(ethoxycarbonyloxymethyl) 2-O-(ethoxymethoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID123514941
Molecular FormulaC23H28ClFO9S
Molecular Weight534.99 g/mol
Exact Mass534.11
IUPAC Name6-O-(ethoxycarbonyloxymethyl) 2-O-(ethoxymethoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOCOCOC(=O)C1C(CSc2ccc(F)c(Cl)c2)CC2C(C(=O)OCOC(=O)OCC)C21
InChIInChI=1S/C23H28ClFO9S/c1-3-29-10-30-11-32-21(26)18-13(9-35-14-5-6-17(25)16(24)8-14)7-15-19(18)20(15)22(27)33-12-34-23(28)31-4-2/h5-6,8,13,15,18-20H,3-4,7,9-12H2,1-2H3
InChIKeyQDZGDNRDXPGSDG-UHFFFAOYSA-N
XLogP4.25
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.99
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-(ethoxycarbonyloxymethyl) 2-O-(ethoxymethoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of 6-O-(ethoxycarbonyloxymethyl) 2-O-(ethoxymethoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 123514941) is 6-O-(ethoxycarbonyloxymethyl) 2-O-(ethoxymethoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for 6-O-(ethoxycarbonyloxymethyl) 2-O-(ethoxymethoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for 6-O-(ethoxycarbonyloxymethyl) 2-O-(ethoxymethoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOCOCOC(=O)C1C(CSc2ccc(F)c(Cl)c2)CC2C(C(=O)OCOC(=O)OCC)C21.
What is the InChIKey of 6-O-(ethoxycarbonyloxymethyl) 2-O-(ethoxymethoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is QDZGDNRDXPGSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFO9S/c1-3-29-10-30-11-32-21(26)18-13(9-35-14-5-6-17(25)16(24)8-14)7-15-19(18)20(15)22(27)33-12-34-23(28)31-4-2/h5-6,8,13,15,18-20H,3-4,7,9-12H2,1-2H3.
What are the key properties of 6-O-(ethoxycarbonyloxymethyl) 2-O-(ethoxymethoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
6-O-(ethoxycarbonyloxymethyl) 2-O-(ethoxymethoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 534.99 g/mol, XLogP of 4.25, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(ethoxycarbonyloxymethyl) 2-O-(ethoxymethoxymethyl) 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 123514941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).