(2S,3R)-6-ethyl-3,5-dimethyl-2-[(E,4R)-4-methylhept-2-en-2-yl]-2,3-dihydropyran-4-one

C17H28O2 — CID 11323050

IUPAC(2S,3R)-6-ethyl-3,5-dimethyl-2-[(E,4R)-4-methylhept-2-en-2-yl]-2,3-dihydropyran-4-one
SMILESCCC[C@@H](C)/C=C(\C)[C@H]1OC(CC)=C(C)C(=O)[C@@H]1C
InChIInChI=1S/C17H28O2/c1-7-9-11(3)10-12(4)17-14(6)16(18)13(5)15(8-2)19-17/h10-11,14,17H,7-9H2,1-6H3/b12-10+/t11-,14+,17-/m1/s1
InChIKeyCIXMYUBYRLMLKF-XUAYWUDSSA-N
MW264.41 g/mol
LogP4.66
Rot. Bonds5

About (2S,3R)-6-ethyl-3,5-dimethyl-2-[(E,4R)-4-methylhept-2-en-2-yl]-2,3-dihydropyran-4-one

(2S,3R)-6-ethyl-3,5-dimethyl-2-[(E,4R)-4-methylhept-2-en-2-yl]-2,3-dihydropyran-4-one (PubChem CID 11323050) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (2S,3R)-6-ethyl-3,5-dimethyl-2-[(E,4R)-4-methylhept-2-en-2-yl]-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2S,3R)-6-ethyl-3,5-dimethyl-2-[(E,4R)-4-methylhept-2-en-2-yl]-2,3-dihydropyran-4-one
PubChem CID11323050
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(2S,3R)-6-ethyl-3,5-dimethyl-2-[(E,4R)-4-methylhept-2-en-2-yl]-2,3-dihydropyran-4-one
SMILESCCC[C@@H](C)/C=C(\C)[C@H]1OC(CC)=C(C)C(=O)[C@@H]1C
InChIInChI=1S/C17H28O2/c1-7-9-11(3)10-12(4)17-14(6)16(18)13(5)15(8-2)19-17/h10-11,14,17H,7-9H2,1-6H3/b12-10+/t11-,14+,17-/m1/s1
InChIKeyCIXMYUBYRLMLKF-XUAYWUDSSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3R)-6-ethyl-3,5-dimethyl-2-[(E,4R)-4-methylhept-2-en-2-yl]-2,3-dihydropyran-4-one with MolForge

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Launch Full Analysis

Related Compounds

[(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate
CID 163021824
4H-Pyran-4-one, 2-ethyl-2,3-dihydro-3,5-dimethyl-6-(1-methyl-2-oxobutyl)-, (2S,3R)-
CID 159006
1-(2-Methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-yl)ethanone
CID 10607414
2,3-Dihydro-3,5-dimethyl-2,6-diethyl-4h-pyran-4-one
CID 13391759
2,3-dihydro-2,3,5-trimethyl-6-(1-methyl-1-butenyl)-4H-pyran-4-one
CID 14477211
1-[(1R, 2S)-2-Methoxycyclohex-3-en-1-yl]-propan-1-one
CID 57847649
2-Ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)-2,3-dihydropyran-4-one
CID 13116581
1-[(3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-yl]ethanone
CID 12717493
2-Methyl-3,4-diacetyl-5-(1-propenyl)-4,5-dihydrofuran
CID 85443641
5-Methoxy-2-methyl-6-(3-oxobut-1-enyl)-4a,5,8,8a-tetrahydrochromen-4-one
CID 91580224
(2S)-6-ethyl-2-propan-2-yl-2,3-dihydropyran-4-one
CID 102294821
(6S,8S,9R)-3,5,9,11-tetramethyl-2,8-di(propan-2-yl)-1,7-dioxaspiro[5.5]undeca-2,10-dien-4-one
CID 11681076

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-6-ethyl-3,5-dimethyl-2-[(E,4R)-4-methylhept-2-en-2-yl]-2,3-dihydropyran-4-one?
The IUPAC name of (2S,3R)-6-ethyl-3,5-dimethyl-2-[(E,4R)-4-methylhept-2-en-2-yl]-2,3-dihydropyran-4-one (CID 11323050) is (2S,3R)-6-ethyl-3,5-dimethyl-2-[(E,4R)-4-methylhept-2-en-2-yl]-2,3-dihydropyran-4-one.
What is the SMILES notation for (2S,3R)-6-ethyl-3,5-dimethyl-2-[(E,4R)-4-methylhept-2-en-2-yl]-2,3-dihydropyran-4-one?
The canonical SMILES for (2S,3R)-6-ethyl-3,5-dimethyl-2-[(E,4R)-4-methylhept-2-en-2-yl]-2,3-dihydropyran-4-one is CCC[C@@H](C)/C=C(\C)[C@H]1OC(CC)=C(C)C(=O)[C@@H]1C.
What is the InChIKey of (2S,3R)-6-ethyl-3,5-dimethyl-2-[(E,4R)-4-methylhept-2-en-2-yl]-2,3-dihydropyran-4-one?
The InChIKey is CIXMYUBYRLMLKF-XUAYWUDSSA-N. The full InChI is InChI=1S/C17H28O2/c1-7-9-11(3)10-12(4)17-14(6)16(18)13(5)15(8-2)19-17/h10-11,14,17H,7-9H2,1-6H3/b12-10+/t11-,14+,17-/m1/s1.
What are the key properties of (2S,3R)-6-ethyl-3,5-dimethyl-2-[(E,4R)-4-methylhept-2-en-2-yl]-2,3-dihydropyran-4-one?
(2S,3R)-6-ethyl-3,5-dimethyl-2-[(E,4R)-4-methylhept-2-en-2-yl]-2,3-dihydropyran-4-one has a molecular weight of 264.41 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-6-ethyl-3,5-dimethyl-2-[(E,4R)-4-methylhept-2-en-2-yl]-2,3-dihydropyran-4-one is sourced from PubChem (CID 11323050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).