(2S,3S,6R)-6-methoxy-3-(methoxymethoxy)-2-methyloxan-4-one

C9H16O5 — CID 91801309

IUPAC(2S,3S,6R)-6-methoxy-3-(methoxymethoxy)-2-methyloxan-4-one
SMILESCOCO[C@@H]1C(=O)C[C@H](OC)O[C@H]1C
InChIInChI=1S/C9H16O5/c1-6-9(13-5-11-2)7(10)4-8(12-3)14-6/h6,8-9H,4-5H2,1-3H3/t6-,8+,9-/m0/s1
InChIKeyZPYWAZKCFPSQKC-ZQARSLAVSA-N
MW204.22 g/mol
LogP0.33
Rot. Bonds4

About (2S,3S,6R)-6-methoxy-3-(methoxymethoxy)-2-methyloxan-4-one

(2S,3S,6R)-6-methoxy-3-(methoxymethoxy)-2-methyloxan-4-one (PubChem CID 91801309) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is (2S,3S,6R)-6-methoxy-3-(methoxymethoxy)-2-methyloxan-4-one.

Molecular Properties

Compound Name(2S,3S,6R)-6-methoxy-3-(methoxymethoxy)-2-methyloxan-4-one
PubChem CID91801309
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name(2S,3S,6R)-6-methoxy-3-(methoxymethoxy)-2-methyloxan-4-one
SMILESCOCO[C@@H]1C(=O)C[C@H](OC)O[C@H]1C
InChIInChI=1S/C9H16O5/c1-6-9(13-5-11-2)7(10)4-8(12-3)14-6/h6,8-9H,4-5H2,1-3H3/t6-,8+,9-/m0/s1
InChIKeyZPYWAZKCFPSQKC-ZQARSLAVSA-N
XLogP0.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R)-6-methoxy-3-(methoxymethoxy)-2-methyloxan-4-one?
The IUPAC name of (2S,3S,6R)-6-methoxy-3-(methoxymethoxy)-2-methyloxan-4-one (CID 91801309) is (2S,3S,6R)-6-methoxy-3-(methoxymethoxy)-2-methyloxan-4-one.
What is the SMILES notation for (2S,3S,6R)-6-methoxy-3-(methoxymethoxy)-2-methyloxan-4-one?
The canonical SMILES for (2S,3S,6R)-6-methoxy-3-(methoxymethoxy)-2-methyloxan-4-one is COCO[C@@H]1C(=O)C[C@H](OC)O[C@H]1C.
What is the InChIKey of (2S,3S,6R)-6-methoxy-3-(methoxymethoxy)-2-methyloxan-4-one?
The InChIKey is ZPYWAZKCFPSQKC-ZQARSLAVSA-N. The full InChI is InChI=1S/C9H16O5/c1-6-9(13-5-11-2)7(10)4-8(12-3)14-6/h6,8-9H,4-5H2,1-3H3/t6-,8+,9-/m0/s1.
What are the key properties of (2S,3S,6R)-6-methoxy-3-(methoxymethoxy)-2-methyloxan-4-one?
(2S,3S,6R)-6-methoxy-3-(methoxymethoxy)-2-methyloxan-4-one has a molecular weight of 204.22 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R)-6-methoxy-3-(methoxymethoxy)-2-methyloxan-4-one is sourced from PubChem (CID 91801309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).