(2R,3R)-3-ethyl-2-[(E,2R,3R,5S)-2-hydroxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one

C18H30O3 — CID 143318267

IUPAC(2R,3R)-3-ethyl-2-[(E,2R,3R,5S)-2-hydroxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one
SMILESC/C=C/C[C@H](C)C[C@@H](C)[C@H](O)C[C@H]1OC(=O)C=C[C@H]1CC
InChIInChI=1S/C18H30O3/c1-5-7-8-13(3)11-14(4)16(19)12-17-15(6-2)9-10-18(20)21-17/h5,7,9-10,13-17,19H,6,8,11-12H2,1-4H3/b7-5+/t13-,14+,15+,16+,17+/m0/s1
InChIKeyUCYCUVUFUVCSRV-YDTKUEKCSA-N
MW294.44 g/mol
LogP3.87
Rot. Bonds8

About (2R,3R)-3-ethyl-2-[(E,2R,3R,5S)-2-hydroxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one

(2R,3R)-3-ethyl-2-[(E,2R,3R,5S)-2-hydroxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one (PubChem CID 143318267) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (2R,3R)-3-ethyl-2-[(E,2R,3R,5S)-2-hydroxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R,3R)-3-ethyl-2-[(E,2R,3R,5S)-2-hydroxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one
PubChem CID143318267
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(2R,3R)-3-ethyl-2-[(E,2R,3R,5S)-2-hydroxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one
SMILESC/C=C/C[C@H](C)C[C@@H](C)[C@H](O)C[C@H]1OC(=O)C=C[C@H]1CC
InChIInChI=1S/C18H30O3/c1-5-7-8-13(3)11-14(4)16(19)12-17-15(6-2)9-10-18(20)21-17/h5,7,9-10,13-17,19H,6,8,11-12H2,1-4H3/b7-5+/t13-,14+,15+,16+,17+/m0/s1
InChIKeyUCYCUVUFUVCSRV-YDTKUEKCSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-ethyl-2-[(E,2R,3R,5S)-2-hydroxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R,3R)-3-ethyl-2-[(E,2R,3R,5S)-2-hydroxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one (CID 143318267) is (2R,3R)-3-ethyl-2-[(E,2R,3R,5S)-2-hydroxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R,3R)-3-ethyl-2-[(E,2R,3R,5S)-2-hydroxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R,3R)-3-ethyl-2-[(E,2R,3R,5S)-2-hydroxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one is C/C=C/C[C@H](C)C[C@@H](C)[C@H](O)C[C@H]1OC(=O)C=C[C@H]1CC.
What is the InChIKey of (2R,3R)-3-ethyl-2-[(E,2R,3R,5S)-2-hydroxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one?
The InChIKey is UCYCUVUFUVCSRV-YDTKUEKCSA-N. The full InChI is InChI=1S/C18H30O3/c1-5-7-8-13(3)11-14(4)16(19)12-17-15(6-2)9-10-18(20)21-17/h5,7,9-10,13-17,19H,6,8,11-12H2,1-4H3/b7-5+/t13-,14+,15+,16+,17+/m0/s1.
What are the key properties of (2R,3R)-3-ethyl-2-[(E,2R,3R,5S)-2-hydroxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one?
(2R,3R)-3-ethyl-2-[(E,2R,3R,5S)-2-hydroxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one has a molecular weight of 294.44 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-ethyl-2-[(E,2R,3R,5S)-2-hydroxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 143318267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).