[(2S,3R,4S,6R)-4-chloro-6-methoxy-2-methyloxan-3-yl] propanoate

C10H17ClO4 — CID 10561834

IUPAC[(2S,3R,4S,6R)-4-chloro-6-methoxy-2-methyloxan-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1[C@H](C)O[C@@H](OC)C[C@@H]1Cl
InChIInChI=1S/C10H17ClO4/c1-4-8(12)15-10-6(2)14-9(13-3)5-7(10)11/h6-7,9-10H,4-5H2,1-3H3/t6-,7-,9+,10+/m0/s1
InChIKeyFMVVXIHVQMBQSW-AKEJEFCPSA-N
MW236.69 g/mol
LogP1.70
Rot. Bonds3

About [(2S,3R,4S,6R)-4-chloro-6-methoxy-2-methyloxan-3-yl] propanoate

[(2S,3R,4S,6R)-4-chloro-6-methoxy-2-methyloxan-3-yl] propanoate (PubChem CID 10561834) has the molecular formula C10H17ClO4 and a molecular weight of 236.69 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-chloro-6-methoxy-2-methyloxan-3-yl] propanoate.

Molecular Properties

Compound Name[(2S,3R,4S,6R)-4-chloro-6-methoxy-2-methyloxan-3-yl] propanoate
PubChem CID10561834
Molecular FormulaC10H17ClO4
Molecular Weight236.69 g/mol
Exact Mass236.08
IUPAC Name[(2S,3R,4S,6R)-4-chloro-6-methoxy-2-methyloxan-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1[C@H](C)O[C@@H](OC)C[C@@H]1Cl
InChIInChI=1S/C10H17ClO4/c1-4-8(12)15-10-6(2)14-9(13-3)5-7(10)11/h6-7,9-10H,4-5H2,1-3H3/t6-,7-,9+,10+/m0/s1
InChIKeyFMVVXIHVQMBQSW-AKEJEFCPSA-N
XLogP1.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.69
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(2S,3R,4S,6R)-4-chloro-6-methoxy-2-methyloxan-3-yl] propanoate?
The IUPAC name of [(2S,3R,4S,6R)-4-chloro-6-methoxy-2-methyloxan-3-yl] propanoate (CID 10561834) is [(2S,3R,4S,6R)-4-chloro-6-methoxy-2-methyloxan-3-yl] propanoate.
What is the SMILES notation for [(2S,3R,4S,6R)-4-chloro-6-methoxy-2-methyloxan-3-yl] propanoate?
The canonical SMILES for [(2S,3R,4S,6R)-4-chloro-6-methoxy-2-methyloxan-3-yl] propanoate is CCC(=O)O[C@@H]1[C@H](C)O[C@@H](OC)C[C@@H]1Cl.
What is the InChIKey of [(2S,3R,4S,6R)-4-chloro-6-methoxy-2-methyloxan-3-yl] propanoate?
The InChIKey is FMVVXIHVQMBQSW-AKEJEFCPSA-N. The full InChI is InChI=1S/C10H17ClO4/c1-4-8(12)15-10-6(2)14-9(13-3)5-7(10)11/h6-7,9-10H,4-5H2,1-3H3/t6-,7-,9+,10+/m0/s1.
What are the key properties of [(2S,3R,4S,6R)-4-chloro-6-methoxy-2-methyloxan-3-yl] propanoate?
[(2S,3R,4S,6R)-4-chloro-6-methoxy-2-methyloxan-3-yl] propanoate has a molecular weight of 236.69 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,6R)-4-chloro-6-methoxy-2-methyloxan-3-yl] propanoate is sourced from PubChem (CID 10561834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).