(2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethyl-6-[(2S,3S)-3-methyloxiran-2-yl]hexyl]-2,3-dihydropyran-6-one

C19H32O5 — CID 155565997

IUPAC(2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethyl-6-[(2S,3S)-3-methyloxiran-2-yl]hexyl]-2,3-dihydropyran-6-one
SMILESCC[C@@H]1C=CC(=O)O[C@@H]1C[C@@H](O)[C@H](C)[C@H](OC)[C@@H](C)C[C@@H]1O[C@H]1C
InChIInChI=1S/C19H32O5/c1-6-14-7-8-18(21)24-17(14)10-15(20)12(3)19(22-5)11(2)9-16-13(4)23-16/h7-8,11-17,19-20H,6,9-10H2,1-5H3/t11-,12-,13-,14+,15+,16-,17+,19+/m0/s1
InChIKeyAQQJWCANVMFTFP-UNZGICRGSA-N
MW340.46 g/mol
LogP2.71
Rot. Bonds9

About (2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethyl-6-[(2S,3S)-3-methyloxiran-2-yl]hexyl]-2,3-dihydropyran-6-one

(2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethyl-6-[(2S,3S)-3-methyloxiran-2-yl]hexyl]-2,3-dihydropyran-6-one (PubChem CID 155565997) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is (2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethyl-6-[(2S,3S)-3-methyloxiran-2-yl]hexyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethyl-6-[(2S,3S)-3-methyloxiran-2-yl]hexyl]-2,3-dihydropyran-6-one
PubChem CID155565997
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name(2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethyl-6-[(2S,3S)-3-methyloxiran-2-yl]hexyl]-2,3-dihydropyran-6-one
SMILESCC[C@@H]1C=CC(=O)O[C@@H]1C[C@@H](O)[C@H](C)[C@H](OC)[C@@H](C)C[C@@H]1O[C@H]1C
InChIInChI=1S/C19H32O5/c1-6-14-7-8-18(21)24-17(14)10-15(20)12(3)19(22-5)11(2)9-16-13(4)23-16/h7-8,11-17,19-20H,6,9-10H2,1-5H3/t11-,12-,13-,14+,15+,16-,17+,19+/m0/s1
InChIKeyAQQJWCANVMFTFP-UNZGICRGSA-N
XLogP2.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethyl-6-[(2S,3S)-3-methyloxiran-2-yl]hexyl]-2,3-dihydropyran-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethyl-6-[(2S,3S)-3-methyloxiran-2-yl]hexyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethyl-6-[(2S,3S)-3-methyloxiran-2-yl]hexyl]-2,3-dihydropyran-6-one (CID 155565997) is (2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethyl-6-[(2S,3S)-3-methyloxiran-2-yl]hexyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethyl-6-[(2S,3S)-3-methyloxiran-2-yl]hexyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethyl-6-[(2S,3S)-3-methyloxiran-2-yl]hexyl]-2,3-dihydropyran-6-one is CC[C@@H]1C=CC(=O)O[C@@H]1C[C@@H](O)[C@H](C)[C@H](OC)[C@@H](C)C[C@@H]1O[C@H]1C.
What is the InChIKey of (2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethyl-6-[(2S,3S)-3-methyloxiran-2-yl]hexyl]-2,3-dihydropyran-6-one?
The InChIKey is AQQJWCANVMFTFP-UNZGICRGSA-N. The full InChI is InChI=1S/C19H32O5/c1-6-14-7-8-18(21)24-17(14)10-15(20)12(3)19(22-5)11(2)9-16-13(4)23-16/h7-8,11-17,19-20H,6,9-10H2,1-5H3/t11-,12-,13-,14+,15+,16-,17+,19+/m0/s1.
What are the key properties of (2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethyl-6-[(2S,3S)-3-methyloxiran-2-yl]hexyl]-2,3-dihydropyran-6-one?
(2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethyl-6-[(2S,3S)-3-methyloxiran-2-yl]hexyl]-2,3-dihydropyran-6-one has a molecular weight of 340.46 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethyl-6-[(2S,3S)-3-methyloxiran-2-yl]hexyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 155565997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).