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

C9H16O5 — CID 170990688

IUPAC(2S,6R)-2,4,4-trimethoxy-6-methyloxan-3-one
SMILESCO[C@H]1O[C@H](C)CC(OC)(OC)C1=O
InChIInChI=1S/C9H16O5/c1-6-5-9(12-3,13-4)7(10)8(11-2)14-6/h6,8H,5H2,1-4H3/t6-,8+/m1/s1
InChIKeyGGTXJKCBXPGDSA-SVRRBLITSA-N
MW204.22 g/mol
LogP0.33
Rot. Bonds3

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

(2S,6R)-2,4,4-trimethoxy-6-methyloxan-3-one (PubChem CID 170990688) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is (2S,6R)-2,4,4-trimethoxy-6-methyloxan-3-one.

Molecular Properties

Compound Name(2S,6R)-2,4,4-trimethoxy-6-methyloxan-3-one
PubChem CID170990688
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name(2S,6R)-2,4,4-trimethoxy-6-methyloxan-3-one
SMILESCO[C@H]1O[C@H](C)CC(OC)(OC)C1=O
InChIInChI=1S/C9H16O5/c1-6-5-9(12-3,13-4)7(10)8(11-2)14-6/h6,8H,5H2,1-4H3/t6-,8+/m1/s1
InChIKeyGGTXJKCBXPGDSA-SVRRBLITSA-N
XLogP0.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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,6R)-2,4,4-trimethoxy-6-methyloxan-3-one?
The IUPAC name of (2S,6R)-2,4,4-trimethoxy-6-methyloxan-3-one (CID 170990688) is (2S,6R)-2,4,4-trimethoxy-6-methyloxan-3-one.
What is the SMILES notation for (2S,6R)-2,4,4-trimethoxy-6-methyloxan-3-one?
The canonical SMILES for (2S,6R)-2,4,4-trimethoxy-6-methyloxan-3-one is CO[C@H]1O[C@H](C)CC(OC)(OC)C1=O.
What is the InChIKey of (2S,6R)-2,4,4-trimethoxy-6-methyloxan-3-one?
The InChIKey is GGTXJKCBXPGDSA-SVRRBLITSA-N. The full InChI is InChI=1S/C9H16O5/c1-6-5-9(12-3,13-4)7(10)8(11-2)14-6/h6,8H,5H2,1-4H3/t6-,8+/m1/s1.
What are the key properties of (2S,6R)-2,4,4-trimethoxy-6-methyloxan-3-one?
(2S,6R)-2,4,4-trimethoxy-6-methyloxan-3-one has a molecular weight of 204.22 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2,4,4-trimethoxy-6-methyloxan-3-one is sourced from PubChem (CID 170990688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).