(4R,5S)-6-ethyl-5-methoxy-3,4-dimethyloxan-2-one

C10H18O3 — CID 59229546

IUPAC(4R,5S)-6-ethyl-5-methoxy-3,4-dimethyloxan-2-one
SMILESCCC1OC(=O)C(C)[C@@H](C)[C@@H]1OC
InChIInChI=1S/C10H18O3/c1-5-8-9(12-4)6(2)7(3)10(11)13-8/h6-9H,5H2,1-4H3/t6-,7?,8?,9+/m1/s1
InChIKeyPPNAVSYLQUDPMU-KHONBHQKSA-N
MW186.25 g/mol
LogP1.61
Rot. Bonds2

About (4R,5S)-6-ethyl-5-methoxy-3,4-dimethyloxan-2-one

(4R,5S)-6-ethyl-5-methoxy-3,4-dimethyloxan-2-one (PubChem CID 59229546) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (4R,5S)-6-ethyl-5-methoxy-3,4-dimethyloxan-2-one.

Molecular Properties

Compound Name(4R,5S)-6-ethyl-5-methoxy-3,4-dimethyloxan-2-one
PubChem CID59229546
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(4R,5S)-6-ethyl-5-methoxy-3,4-dimethyloxan-2-one
SMILESCCC1OC(=O)C(C)[C@@H](C)[C@@H]1OC
InChIInChI=1S/C10H18O3/c1-5-8-9(12-4)6(2)7(3)10(11)13-8/h6-9H,5H2,1-4H3/t6-,7?,8?,9+/m1/s1
InChIKeyPPNAVSYLQUDPMU-KHONBHQKSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-6-ethyl-5-methoxy-3,4-dimethyloxan-2-one?
The IUPAC name of (4R,5S)-6-ethyl-5-methoxy-3,4-dimethyloxan-2-one (CID 59229546) is (4R,5S)-6-ethyl-5-methoxy-3,4-dimethyloxan-2-one.
What is the SMILES notation for (4R,5S)-6-ethyl-5-methoxy-3,4-dimethyloxan-2-one?
The canonical SMILES for (4R,5S)-6-ethyl-5-methoxy-3,4-dimethyloxan-2-one is CCC1OC(=O)C(C)[C@@H](C)[C@@H]1OC.
What is the InChIKey of (4R,5S)-6-ethyl-5-methoxy-3,4-dimethyloxan-2-one?
The InChIKey is PPNAVSYLQUDPMU-KHONBHQKSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-8-9(12-4)6(2)7(3)10(11)13-8/h6-9H,5H2,1-4H3/t6-,7?,8?,9+/m1/s1.
What are the key properties of (4R,5S)-6-ethyl-5-methoxy-3,4-dimethyloxan-2-one?
(4R,5S)-6-ethyl-5-methoxy-3,4-dimethyloxan-2-one has a molecular weight of 186.25 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-6-ethyl-5-methoxy-3,4-dimethyloxan-2-one is sourced from PubChem (CID 59229546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).