(2R,3S,3aR,6aR)-3-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

C7H9IO4 — CID 163321216

IUPAC(2R,3S,3aR,6aR)-3-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESO=C1C[C@H]2O[C@@H](CI)[C@@H](O)[C@H]2O1
InChIInChI=1S/C7H9IO4/c8-2-4-6(10)7-3(11-4)1-5(9)12-7/h3-4,6-7,10H,1-2H2/t3-,4+,6-,7+/m1/s1
InChIKeyCZOPNPBGJUPGBD-LCZOEFHHSA-N
MW284.05 g/mol
LogP-0.13
Rot. Bonds1

About (2R,3S,3aR,6aR)-3-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

(2R,3S,3aR,6aR)-3-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (PubChem CID 163321216) has the molecular formula C7H9IO4 and a molecular weight of 284.05 g/mol. Its IUPAC name is (2R,3S,3aR,6aR)-3-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(2R,3S,3aR,6aR)-3-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
PubChem CID163321216
Molecular FormulaC7H9IO4
Molecular Weight284.05 g/mol
Exact Mass283.95
IUPAC Name(2R,3S,3aR,6aR)-3-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESO=C1C[C@H]2O[C@@H](CI)[C@@H](O)[C@H]2O1
InChIInChI=1S/C7H9IO4/c8-2-4-6(10)7-3(11-4)1-5(9)12-7/h3-4,6-7,10H,1-2H2/t3-,4+,6-,7+/m1/s1
InChIKeyCZOPNPBGJUPGBD-LCZOEFHHSA-N
XLogP-0.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.05
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aR,6aR)-3-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (2R,3S,3aR,6aR)-3-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (CID 163321216) is (2R,3S,3aR,6aR)-3-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (2R,3S,3aR,6aR)-3-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (2R,3S,3aR,6aR)-3-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is O=C1C[C@H]2O[C@@H](CI)[C@@H](O)[C@H]2O1.
What is the InChIKey of (2R,3S,3aR,6aR)-3-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is CZOPNPBGJUPGBD-LCZOEFHHSA-N. The full InChI is InChI=1S/C7H9IO4/c8-2-4-6(10)7-3(11-4)1-5(9)12-7/h3-4,6-7,10H,1-2H2/t3-,4+,6-,7+/m1/s1.
What are the key properties of (2R,3S,3aR,6aR)-3-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
(2R,3S,3aR,6aR)-3-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 284.05 g/mol, XLogP of -0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aR,6aR)-3-hydroxy-2-(iodomethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 163321216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).