(2R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-one

C9H16O5 — CID 70005413

IUPAC(2R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-one
SMILESCO[C@H]1O[C@H](C)C(=O)[C@@H](OC)[C@H]1OC
InChIInChI=1S/C9H16O5/c1-5-6(10)7(11-2)8(12-3)9(13-4)14-5/h5,7-9H,1-4H3/t5-,7-,8-,9+/m1/s1
InChIKeyIIUVUGQROLILHX-YYNOVJQHSA-N
MW204.22 g/mol
LogP-0.02
Rot. Bonds3

About (2R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-one

(2R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-one (PubChem CID 70005413) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is (2R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-one.

Molecular Properties

Compound Name(2R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-one
PubChem CID70005413
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name(2R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-one
SMILESCO[C@H]1O[C@H](C)C(=O)[C@@H](OC)[C@H]1OC
InChIInChI=1S/C9H16O5/c1-5-6(10)7(11-2)8(12-3)9(13-4)14-5/h5,7-9H,1-4H3/t5-,7-,8-,9+/m1/s1
InChIKeyIIUVUGQROLILHX-YYNOVJQHSA-N
XLogP-0.02
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 ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-one?
The IUPAC name of (2R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-one (CID 70005413) is (2R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-one.
What is the SMILES notation for (2R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-one?
The canonical SMILES for (2R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-one is CO[C@H]1O[C@H](C)C(=O)[C@@H](OC)[C@H]1OC.
What is the InChIKey of (2R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-one?
The InChIKey is IIUVUGQROLILHX-YYNOVJQHSA-N. The full InChI is InChI=1S/C9H16O5/c1-5-6(10)7(11-2)8(12-3)9(13-4)14-5/h5,7-9H,1-4H3/t5-,7-,8-,9+/m1/s1.
What are the key properties of (2R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-one?
(2R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-one has a molecular weight of 204.22 g/mol, XLogP of -0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-one is sourced from PubChem (CID 70005413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).