bis(ethoxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate

C24H28F2O11S — CID 67703504

IUPACbis(ethoxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)OCOC(=O)[C@H]1[C@@H]2[C@H](O)[C@@H](CSc3ccc(F)c(F)c3)[C@@](C)(C(=O)OCOC(=O)OCC)[C@H]12
InChIInChI=1S/C24H28F2O11S/c1-4-32-22(30)36-10-34-20(28)17-16-18(17)24(3,21(29)35-11-37-23(31)33-5-2)13(19(16)27)9-38-12-6-7-14(25)15(26)8-12/h6-8,13,16-19,27H,4-5,9-11H2,1-3H3/t13-,16+,17+,18+,19-,24-/m1/s1
InChIKeyQNSWNNOBHZHQBQ-BBGCEAIWSA-N
MW562.54 g/mol
LogP3.26
Rot. Bonds11

About bis(ethoxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate

bis(ethoxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 67703504) has the molecular formula C24H28F2O11S and a molecular weight of 562.54 g/mol. Its IUPAC name is bis(ethoxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namebis(ethoxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID67703504
Molecular FormulaC24H28F2O11S
Molecular Weight562.54 g/mol
Exact Mass562.13
IUPAC Namebis(ethoxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)OCOC(=O)[C@H]1[C@@H]2[C@H](O)[C@@H](CSc3ccc(F)c(F)c3)[C@@](C)(C(=O)OCOC(=O)OCC)[C@H]12
InChIInChI=1S/C24H28F2O11S/c1-4-32-22(30)36-10-34-20(28)17-16-18(17)24(3,21(29)35-11-37-23(31)33-5-2)13(19(16)27)9-38-12-6-7-14(25)15(26)8-12/h6-8,13,16-19,27H,4-5,9-11H2,1-3H3/t13-,16+,17+,18+,19-,24-/m1/s1
InChIKeyQNSWNNOBHZHQBQ-BBGCEAIWSA-N
XLogP3.26
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 bis(ethoxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of bis(ethoxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 67703504) is bis(ethoxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for bis(ethoxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for bis(ethoxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)OCOC(=O)[C@H]1[C@@H]2[C@H](O)[C@@H](CSc3ccc(F)c(F)c3)[C@@](C)(C(=O)OCOC(=O)OCC)[C@H]12.
What is the InChIKey of bis(ethoxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is QNSWNNOBHZHQBQ-BBGCEAIWSA-N. The full InChI is InChI=1S/C24H28F2O11S/c1-4-32-22(30)36-10-34-20(28)17-16-18(17)24(3,21(29)35-11-37-23(31)33-5-2)13(19(16)27)9-38-12-6-7-14(25)15(26)8-12/h6-8,13,16-19,27H,4-5,9-11H2,1-3H3/t13-,16+,17+,18+,19-,24-/m1/s1.
What are the key properties of bis(ethoxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate?
bis(ethoxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 562.54 g/mol, XLogP of 3.26, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethoxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 67703504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).