(2S,3S)-2-[(1S)-1-methoxypropyl]-3,5-dimethyl-2,3-dihydropyran-4-one

C11H18O3 — CID 89374234

IUPAC(2S,3S)-2-[(1S)-1-methoxypropyl]-3,5-dimethyl-2,3-dihydropyran-4-one
SMILESCC[C@H](OC)[C@H]1OC=C(C)C(=O)[C@H]1C
InChIInChI=1S/C11H18O3/c1-5-9(13-4)11-8(3)10(12)7(2)6-14-11/h6,8-9,11H,5H2,1-4H3/t8-,9+,11+/m1/s1
InChIKeyRBFAIHVFTRZBIS-YWVKMMECSA-N
MW198.26 g/mol
LogP1.92
Rot. Bonds3

About (2S,3S)-2-[(1S)-1-methoxypropyl]-3,5-dimethyl-2,3-dihydropyran-4-one

(2S,3S)-2-[(1S)-1-methoxypropyl]-3,5-dimethyl-2,3-dihydropyran-4-one (PubChem CID 89374234) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2S,3S)-2-[(1S)-1-methoxypropyl]-3,5-dimethyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2S,3S)-2-[(1S)-1-methoxypropyl]-3,5-dimethyl-2,3-dihydropyran-4-one
PubChem CID89374234
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2S,3S)-2-[(1S)-1-methoxypropyl]-3,5-dimethyl-2,3-dihydropyran-4-one
SMILESCC[C@H](OC)[C@H]1OC=C(C)C(=O)[C@H]1C
InChIInChI=1S/C11H18O3/c1-5-9(13-4)11-8(3)10(12)7(2)6-14-11/h6,8-9,11H,5H2,1-4H3/t8-,9+,11+/m1/s1
InChIKeyRBFAIHVFTRZBIS-YWVKMMECSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(1S)-1-methoxypropyl]-3,5-dimethyl-2,3-dihydropyran-4-one?
The IUPAC name of (2S,3S)-2-[(1S)-1-methoxypropyl]-3,5-dimethyl-2,3-dihydropyran-4-one (CID 89374234) is (2S,3S)-2-[(1S)-1-methoxypropyl]-3,5-dimethyl-2,3-dihydropyran-4-one.
What is the SMILES notation for (2S,3S)-2-[(1S)-1-methoxypropyl]-3,5-dimethyl-2,3-dihydropyran-4-one?
The canonical SMILES for (2S,3S)-2-[(1S)-1-methoxypropyl]-3,5-dimethyl-2,3-dihydropyran-4-one is CC[C@H](OC)[C@H]1OC=C(C)C(=O)[C@H]1C.
What is the InChIKey of (2S,3S)-2-[(1S)-1-methoxypropyl]-3,5-dimethyl-2,3-dihydropyran-4-one?
The InChIKey is RBFAIHVFTRZBIS-YWVKMMECSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-9(13-4)11-8(3)10(12)7(2)6-14-11/h6,8-9,11H,5H2,1-4H3/t8-,9+,11+/m1/s1.
What are the key properties of (2S,3S)-2-[(1S)-1-methoxypropyl]-3,5-dimethyl-2,3-dihydropyran-4-one?
(2S,3S)-2-[(1S)-1-methoxypropyl]-3,5-dimethyl-2,3-dihydropyran-4-one has a molecular weight of 198.26 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(1S)-1-methoxypropyl]-3,5-dimethyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 89374234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).