(E,2S)-2-[(2S,5R)-5-ethenyl-2,5-dimethyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one

C16H26O3 — CID 10378258

IUPAC(E,2S)-2-[(2S,5R)-5-ethenyl-2,5-dimethyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one
SMILESC=C[C@@]1(C)CC[C@@](C)([C@H](C)C(=O)/C=C/C(C)(C)O)O1
InChIInChI=1S/C16H26O3/c1-7-15(5)10-11-16(6,19-15)12(2)13(17)8-9-14(3,4)18/h7-9,12,18H,1,10-11H2,2-6H3/b9-8+/t12-,15+,16+/m1/s1
InChIKeyIYHIOPKYJASMTA-FCCIAFAISA-N
MW266.38 g/mol
LogP3.03
Rot. Bonds5

About (E,2S)-2-[(2S,5R)-5-ethenyl-2,5-dimethyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one

(E,2S)-2-[(2S,5R)-5-ethenyl-2,5-dimethyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one (PubChem CID 10378258) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (E,2S)-2-[(2S,5R)-5-ethenyl-2,5-dimethyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one.

Molecular Properties

Compound Name(E,2S)-2-[(2S,5R)-5-ethenyl-2,5-dimethyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one
PubChem CID10378258
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(E,2S)-2-[(2S,5R)-5-ethenyl-2,5-dimethyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one
SMILESC=C[C@@]1(C)CC[C@@](C)([C@H](C)C(=O)/C=C/C(C)(C)O)O1
InChIInChI=1S/C16H26O3/c1-7-15(5)10-11-16(6,19-15)12(2)13(17)8-9-14(3,4)18/h7-9,12,18H,1,10-11H2,2-6H3/b9-8+/t12-,15+,16+/m1/s1
InChIKeyIYHIOPKYJASMTA-FCCIAFAISA-N
XLogP3.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,2S)-2-[(2S,5R)-5-ethenyl-2,5-dimethyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one with MolForge

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

Launch Full Analysis

Related Compounds

2-Hydroxyisodavanone D
CID 12132773
Hydroxydavanone
CID 5477854
trans-Hydroxydavanone
CID 102441806
NCGC00381246-01_C20H30O5_2-Cyclopentene-1-octanoic acid, 1-(acetyloxy)-4-oxo-5-[(2Z)-2-penten-1-yl]-
CID 45782994
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
CID 102441804
4-Hepten-3-one, 2-[(2S,5R)-5-ethenyltetrahydro-5-methyl-2-furanyl]-6-hydroxy-6-methyl-, (2R,4E)-
CID 71744967
(E,2R)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one
CID 163189246
(R)-4-Hexadecyl-4-hydroxy-cyclopent-2-enone
CID 44386706
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one
CID 12132774
(E,2R)-2-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one
CID 20839480
(E)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one
CID 101652686
(E,2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one
CID 162952149

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-[(2S,5R)-5-ethenyl-2,5-dimethyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one?
The IUPAC name of (E,2S)-2-[(2S,5R)-5-ethenyl-2,5-dimethyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one (CID 10378258) is (E,2S)-2-[(2S,5R)-5-ethenyl-2,5-dimethyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one.
What is the SMILES notation for (E,2S)-2-[(2S,5R)-5-ethenyl-2,5-dimethyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one?
The canonical SMILES for (E,2S)-2-[(2S,5R)-5-ethenyl-2,5-dimethyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one is C=C[C@@]1(C)CC[C@@](C)([C@H](C)C(=O)/C=C/C(C)(C)O)O1.
What is the InChIKey of (E,2S)-2-[(2S,5R)-5-ethenyl-2,5-dimethyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one?
The InChIKey is IYHIOPKYJASMTA-FCCIAFAISA-N. The full InChI is InChI=1S/C16H26O3/c1-7-15(5)10-11-16(6,19-15)12(2)13(17)8-9-14(3,4)18/h7-9,12,18H,1,10-11H2,2-6H3/b9-8+/t12-,15+,16+/m1/s1.
What are the key properties of (E,2S)-2-[(2S,5R)-5-ethenyl-2,5-dimethyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one?
(E,2S)-2-[(2S,5R)-5-ethenyl-2,5-dimethyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one has a molecular weight of 266.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-[(2S,5R)-5-ethenyl-2,5-dimethyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one is sourced from PubChem (CID 10378258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).