5-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]furan-2-carbaldehyde

C16H20N2O6S — CID 18395943

IUPAC5-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]furan-2-carbaldehyde
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccc(C=O)o3)[C@H]12
InChIInChI=1S/C16H20N2O6S/c1-9(2)13-14-11(18(16(13)21)25(3,22)23)6-7-17(14)15(20)12-5-4-10(8-19)24-12/h4-5,8-9,11,13-14H,6-7H2,1-3H3/t11-,13+,14-/m0/s1
InChIKeyVTKYLQHWSZQBFZ-YUTCNCBUSA-N
MW368.41 g/mol
LogP0.75
Rot. Bonds4

About 5-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]furan-2-carbaldehyde

5-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]furan-2-carbaldehyde (PubChem CID 18395943) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is 5-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]furan-2-carbaldehyde
PubChem CID18395943
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name5-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]furan-2-carbaldehyde
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccc(C=O)o3)[C@H]12
InChIInChI=1S/C16H20N2O6S/c1-9(2)13-14-11(18(16(13)21)25(3,22)23)6-7-17(14)15(20)12-5-4-10(8-19)24-12/h4-5,8-9,11,13-14H,6-7H2,1-3H3/t11-,13+,14-/m0/s1
InChIKeyVTKYLQHWSZQBFZ-YUTCNCBUSA-N
XLogP0.75
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]furan-2-carbaldehyde?
The IUPAC name of 5-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]furan-2-carbaldehyde (CID 18395943) is 5-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]furan-2-carbaldehyde is CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccc(C=O)o3)[C@H]12.
What is the InChIKey of 5-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]furan-2-carbaldehyde?
The InChIKey is VTKYLQHWSZQBFZ-YUTCNCBUSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-9(2)13-14-11(18(16(13)21)25(3,22)23)6-7-17(14)15(20)12-5-4-10(8-19)24-12/h4-5,8-9,11,13-14H,6-7H2,1-3H3/t11-,13+,14-/m0/s1.
What are the key properties of 5-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]furan-2-carbaldehyde?
5-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]furan-2-carbaldehyde has a molecular weight of 368.41 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]furan-2-carbaldehyde is sourced from PubChem (CID 18395943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).