(3R,5R,6S)-6-(chloromethyl)-3,5-dimethyloxan-2-one

C8H13ClO2 — CID 142897211

IUPAC(3R,5R,6S)-6-(chloromethyl)-3,5-dimethyloxan-2-one
SMILESC[C@@H]1C[C@@H](C)[C@@H](CCl)OC1=O
InChIInChI=1S/C8H13ClO2/c1-5-3-6(2)8(10)11-7(5)4-9/h5-7H,3-4H2,1-2H3/t5-,6-,7-/m1/s1
InChIKeyBTHYQQFTEHKMEV-FSDSQADBSA-N
MW176.64 g/mol
LogP1.81
Rot. Bonds1

About (3R,5R,6S)-6-(chloromethyl)-3,5-dimethyloxan-2-one

(3R,5R,6S)-6-(chloromethyl)-3,5-dimethyloxan-2-one (PubChem CID 142897211) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is (3R,5R,6S)-6-(chloromethyl)-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,5R,6S)-6-(chloromethyl)-3,5-dimethyloxan-2-one
PubChem CID142897211
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name(3R,5R,6S)-6-(chloromethyl)-3,5-dimethyloxan-2-one
SMILESC[C@@H]1C[C@@H](C)[C@@H](CCl)OC1=O
InChIInChI=1S/C8H13ClO2/c1-5-3-6(2)8(10)11-7(5)4-9/h5-7H,3-4H2,1-2H3/t5-,6-,7-/m1/s1
InChIKeyBTHYQQFTEHKMEV-FSDSQADBSA-N
XLogP1.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-6-(chloromethyl)-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,5R,6S)-6-(chloromethyl)-3,5-dimethyloxan-2-one (CID 142897211) is (3R,5R,6S)-6-(chloromethyl)-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,5R,6S)-6-(chloromethyl)-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,5R,6S)-6-(chloromethyl)-3,5-dimethyloxan-2-one is C[C@@H]1C[C@@H](C)[C@@H](CCl)OC1=O.
What is the InChIKey of (3R,5R,6S)-6-(chloromethyl)-3,5-dimethyloxan-2-one?
The InChIKey is BTHYQQFTEHKMEV-FSDSQADBSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-5-3-6(2)8(10)11-7(5)4-9/h5-7H,3-4H2,1-2H3/t5-,6-,7-/m1/s1.
What are the key properties of (3R,5R,6S)-6-(chloromethyl)-3,5-dimethyloxan-2-one?
(3R,5R,6S)-6-(chloromethyl)-3,5-dimethyloxan-2-one has a molecular weight of 176.64 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S)-6-(chloromethyl)-3,5-dimethyloxan-2-one is sourced from PubChem (CID 142897211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).