(3R,4R)-3-tert-butyl-4-(iodomethyl)oxan-2-one

C10H17IO2 — CID 10924421

IUPAC(3R,4R)-3-tert-butyl-4-(iodomethyl)oxan-2-one
SMILESCC(C)(C)[C@@H]1C(=O)OCC[C@H]1CI
InChIInChI=1S/C10H17IO2/c1-10(2,3)8-7(6-11)4-5-13-9(8)12/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyVVNUTKWPVCOPTN-YUMQZZPRSA-N
MW296.15 g/mol
LogP2.65
Rot. Bonds1

About (3R,4R)-3-tert-butyl-4-(iodomethyl)oxan-2-one

(3R,4R)-3-tert-butyl-4-(iodomethyl)oxan-2-one (PubChem CID 10924421) has the molecular formula C10H17IO2 and a molecular weight of 296.15 g/mol. Its IUPAC name is (3R,4R)-3-tert-butyl-4-(iodomethyl)oxan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-tert-butyl-4-(iodomethyl)oxan-2-one
PubChem CID10924421
Molecular FormulaC10H17IO2
Molecular Weight296.15 g/mol
Exact Mass296.03
IUPAC Name(3R,4R)-3-tert-butyl-4-(iodomethyl)oxan-2-one
SMILESCC(C)(C)[C@@H]1C(=O)OCC[C@H]1CI
InChIInChI=1S/C10H17IO2/c1-10(2,3)8-7(6-11)4-5-13-9(8)12/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyVVNUTKWPVCOPTN-YUMQZZPRSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3R,4R)-3-tert-butyl-4-(iodomethyl)oxan-2-one?
The IUPAC name of (3R,4R)-3-tert-butyl-4-(iodomethyl)oxan-2-one (CID 10924421) is (3R,4R)-3-tert-butyl-4-(iodomethyl)oxan-2-one.
What is the SMILES notation for (3R,4R)-3-tert-butyl-4-(iodomethyl)oxan-2-one?
The canonical SMILES for (3R,4R)-3-tert-butyl-4-(iodomethyl)oxan-2-one is CC(C)(C)[C@@H]1C(=O)OCC[C@H]1CI.
What is the InChIKey of (3R,4R)-3-tert-butyl-4-(iodomethyl)oxan-2-one?
The InChIKey is VVNUTKWPVCOPTN-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H17IO2/c1-10(2,3)8-7(6-11)4-5-13-9(8)12/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of (3R,4R)-3-tert-butyl-4-(iodomethyl)oxan-2-one?
(3R,4R)-3-tert-butyl-4-(iodomethyl)oxan-2-one has a molecular weight of 296.15 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-tert-butyl-4-(iodomethyl)oxan-2-one is sourced from PubChem (CID 10924421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).