(2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2,3-dihydropyran-6-one

C20H34O4 — CID 10640777

IUPAC(2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-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)CC=C(C)C
InChIInChI=1S/C20H34O4/c1-7-16-10-11-19(22)24-18(16)12-17(21)15(5)20(23-6)14(4)9-8-13(2)3/h8,10-11,14-18,20-21H,7,9,12H2,1-6H3/t14-,15-,16+,17+,18+,20+/m0/s1
InChIKeyKOHYIJDYOLMAHD-QSEDAMICSA-N
MW338.49 g/mol
LogP3.89
Rot. Bonds9

About (2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2,3-dihydropyran-6-one

(2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2,3-dihydropyran-6-one (PubChem CID 10640777) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2,3-dihydropyran-6-one
PubChem CID10640777
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-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)CC=C(C)C
InChIInChI=1S/C20H34O4/c1-7-16-10-11-19(22)24-18(16)12-17(21)15(5)20(23-6)14(4)9-8-13(2)3/h8,10-11,14-18,20-21H,7,9,12H2,1-6H3/t14-,15-,16+,17+,18+,20+/m0/s1
InChIKeyKOHYIJDYOLMAHD-QSEDAMICSA-N
XLogP3.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-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-3,5,8-trimethylnon-7-enyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2,3-dihydropyran-6-one (CID 10640777) is (2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-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)CC=C(C)C.
What is the InChIKey of (2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2,3-dihydropyran-6-one?
The InChIKey is KOHYIJDYOLMAHD-QSEDAMICSA-N. The full InChI is InChI=1S/C20H34O4/c1-7-16-10-11-19(22)24-18(16)12-17(21)15(5)20(23-6)14(4)9-8-13(2)3/h8,10-11,14-18,20-21H,7,9,12H2,1-6H3/t14-,15-,16+,17+,18+,20+/m0/s1.
What are the key properties of (2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2,3-dihydropyran-6-one?
(2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2,3-dihydropyran-6-one has a molecular weight of 338.49 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 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-3,5,8-trimethylnon-7-enyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 10640777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).