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

C26H32F2O11S — CID 67637118

IUPACbis(propan-2-yloxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCC(C)OC(=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)OC(C)C)[C@H]12
InChIInChI=1S/C26H32F2O11S/c1-12(2)38-24(32)36-10-34-22(30)19-18-20(19)26(5,23(31)35-11-37-25(33)39-13(3)4)15(21(18)29)9-40-14-6-7-16(27)17(28)8-14/h6-8,12-13,15,18-21,29H,9-11H2,1-5H3/t15-,18+,19+,20+,21-,26-/m1/s1
InChIKeyDYCCHXOMLUITBU-LHFXLBGQSA-N
MW590.59 g/mol
LogP4.04
Rot. Bonds11

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

bis(propan-2-yloxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 67637118) has the molecular formula C26H32F2O11S and a molecular weight of 590.59 g/mol. Its IUPAC name is bis(propan-2-yloxycarbonyloxymethyl) (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(propan-2-yloxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID67637118
Molecular FormulaC26H32F2O11S
Molecular Weight590.59 g/mol
Exact Mass590.16
IUPAC Namebis(propan-2-yloxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCC(C)OC(=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)OC(C)C)[C@H]12
InChIInChI=1S/C26H32F2O11S/c1-12(2)38-24(32)36-10-34-22(30)19-18-20(19)26(5,23(31)35-11-37-25(33)39-13(3)4)15(21(18)29)9-40-14-6-7-16(27)17(28)8-14/h6-8,12-13,15,18-21,29H,9-11H2,1-5H3/t15-,18+,19+,20+,21-,26-/m1/s1
InChIKeyDYCCHXOMLUITBU-LHFXLBGQSA-N
XLogP4.04
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.59
LogP ≤ 54.04
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(propan-2-yloxycarbonyloxymethyl) (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(propan-2-yloxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 67637118) is bis(propan-2-yloxycarbonyloxymethyl) (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(propan-2-yloxycarbonyloxymethyl) (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(propan-2-yloxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate is CC(C)OC(=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)OC(C)C)[C@H]12.
What is the InChIKey of bis(propan-2-yloxycarbonyloxymethyl) (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 DYCCHXOMLUITBU-LHFXLBGQSA-N. The full InChI is InChI=1S/C26H32F2O11S/c1-12(2)38-24(32)36-10-34-22(30)19-18-20(19)26(5,23(31)35-11-37-25(33)39-13(3)4)15(21(18)29)9-40-14-6-7-16(27)17(28)8-14/h6-8,12-13,15,18-21,29H,9-11H2,1-5H3/t15-,18+,19+,20+,21-,26-/m1/s1.
What are the key properties of bis(propan-2-yloxycarbonyloxymethyl) (1S,2S,3S,4S,5R,6R)-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-2-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate?
bis(propan-2-yloxycarbonyloxymethyl) (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 590.59 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propan-2-yloxycarbonyloxymethyl) (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 67637118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).