[(2R,3R)-3-[(3aS,4S,6R,7aS)-2-oxo-6-phenyl-6-(phenylselanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,3-diacetyloxypropyl] acetate

C28H30O10Se — CID 101220559

IUPAC[(2R,3R)-3-[(3aS,4S,6R,7aS)-2-oxo-6-phenyl-6-(phenylselanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,3-diacetyloxypropyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@](C[Se]c2ccccc2)(c2ccccc2)C[C@@H]2OC(=O)O[C@H]12
InChIInChI=1S/C28H30O10Se/c1-17(29)33-15-23(34-18(2)30)25(35-19(3)31)26-24-22(36-27(32)37-24)14-28(38-26,20-10-6-4-7-11-20)16-39-21-12-8-5-9-13-21/h4-13,22-26H,14-16H2,1-3H3/t22-,23+,24-,25+,26+,28-/m0/s1
InChIKeyPRBLIMWNNHJCPA-JJYSGKPMSA-N
MW605.50 g/mol
LogP2.45
Rot. Bonds10

About [(2R,3R)-3-[(3aS,4S,6R,7aS)-2-oxo-6-phenyl-6-(phenylselanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,3-diacetyloxypropyl] acetate

[(2R,3R)-3-[(3aS,4S,6R,7aS)-2-oxo-6-phenyl-6-(phenylselanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,3-diacetyloxypropyl] acetate (PubChem CID 101220559) has the molecular formula C28H30O10Se and a molecular weight of 605.50 g/mol. Its IUPAC name is [(2R,3R)-3-[(3aS,4S,6R,7aS)-2-oxo-6-phenyl-6-(phenylselanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,3-diacetyloxypropyl] acetate.

Molecular Properties

Compound Name[(2R,3R)-3-[(3aS,4S,6R,7aS)-2-oxo-6-phenyl-6-(phenylselanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,3-diacetyloxypropyl] acetate
PubChem CID101220559
Molecular FormulaC28H30O10Se
Molecular Weight605.50 g/mol
Exact Mass606.10
IUPAC Name[(2R,3R)-3-[(3aS,4S,6R,7aS)-2-oxo-6-phenyl-6-(phenylselanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,3-diacetyloxypropyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@](C[Se]c2ccccc2)(c2ccccc2)C[C@@H]2OC(=O)O[C@H]12
InChIInChI=1S/C28H30O10Se/c1-17(29)33-15-23(34-18(2)30)25(35-19(3)31)26-24-22(36-27(32)37-24)14-28(38-26,20-10-6-4-7-11-20)16-39-21-12-8-5-9-13-21/h4-13,22-26H,14-16H2,1-3H3/t22-,23+,24-,25+,26+,28-/m0/s1
InChIKeyPRBLIMWNNHJCPA-JJYSGKPMSA-N
XLogP2.45
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.50
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R,3R)-3-[(3aS,4S,6R,7aS)-2-oxo-6-phenyl-6-(phenylselanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,3-diacetyloxypropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[(3aS,4S,6R,7aS)-2-oxo-6-phenyl-6-(phenylselanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,3-diacetyloxypropyl] acetate?
The IUPAC name of [(2R,3R)-3-[(3aS,4S,6R,7aS)-2-oxo-6-phenyl-6-(phenylselanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,3-diacetyloxypropyl] acetate (CID 101220559) is [(2R,3R)-3-[(3aS,4S,6R,7aS)-2-oxo-6-phenyl-6-(phenylselanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,3-diacetyloxypropyl] acetate.
What is the SMILES notation for [(2R,3R)-3-[(3aS,4S,6R,7aS)-2-oxo-6-phenyl-6-(phenylselanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,3-diacetyloxypropyl] acetate?
The canonical SMILES for [(2R,3R)-3-[(3aS,4S,6R,7aS)-2-oxo-6-phenyl-6-(phenylselanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,3-diacetyloxypropyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@](C[Se]c2ccccc2)(c2ccccc2)C[C@@H]2OC(=O)O[C@H]12.
What is the InChIKey of [(2R,3R)-3-[(3aS,4S,6R,7aS)-2-oxo-6-phenyl-6-(phenylselanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,3-diacetyloxypropyl] acetate?
The InChIKey is PRBLIMWNNHJCPA-JJYSGKPMSA-N. The full InChI is InChI=1S/C28H30O10Se/c1-17(29)33-15-23(34-18(2)30)25(35-19(3)31)26-24-22(36-27(32)37-24)14-28(38-26,20-10-6-4-7-11-20)16-39-21-12-8-5-9-13-21/h4-13,22-26H,14-16H2,1-3H3/t22-,23+,24-,25+,26+,28-/m0/s1.
What are the key properties of [(2R,3R)-3-[(3aS,4S,6R,7aS)-2-oxo-6-phenyl-6-(phenylselanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,3-diacetyloxypropyl] acetate?
[(2R,3R)-3-[(3aS,4S,6R,7aS)-2-oxo-6-phenyl-6-(phenylselanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,3-diacetyloxypropyl] acetate has a molecular weight of 605.50 g/mol, XLogP of 2.45, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[(3aS,4S,6R,7aS)-2-oxo-6-phenyl-6-(phenylselanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,3-diacetyloxypropyl] acetate is sourced from PubChem (CID 101220559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).