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

C22H34O4 — CID 177405519

IUPAC(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one
SMILESC=C[C@@]1(C)CC[C@@H]([C@H](C)C(=O)/C=C/C(C)(C)O[C@@H]2CC[C@@](C)(C=C)O2)O1
InChIInChI=1S/C22H34O4/c1-8-21(6)14-11-18(24-21)16(3)17(23)10-13-20(4,5)25-19-12-15-22(7,9-2)26-19/h8-10,13,16,18-19H,1-2,11-12,14-15H2,3-7H3/b13-10+/t16-,18+,19+,21+,22-/m1/s1
InChIKeyVZMZUFOZLVHVLP-YMIGBPQMSA-N
MW362.51 g/mol
LogP4.75
Rot. Bonds8

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

(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one (PubChem CID 177405519) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one.

Molecular Properties

Compound Name(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one
PubChem CID177405519
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one
SMILESC=C[C@@]1(C)CC[C@@H]([C@H](C)C(=O)/C=C/C(C)(C)O[C@@H]2CC[C@@](C)(C=C)O2)O1
InChIInChI=1S/C22H34O4/c1-8-21(6)14-11-18(24-21)16(3)17(23)10-13-20(4,5)25-19-12-15-22(7,9-2)26-19/h8-10,13,16,18-19H,1-2,11-12,14-15H2,3-7H3/b13-10+/t16-,18+,19+,21+,22-/m1/s1
InChIKeyVZMZUFOZLVHVLP-YMIGBPQMSA-N
XLogP4.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-5-methyloxolan-2-yl]-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-ethoxy-4-[5-methyl-5-(4-methyl-2-oxopentyl)oxolan-2-yl]-2H-furan-5-one
CID 91044907
(3S,5S)-3-(3,3-dimethyl-2-oxobutyl)-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one
CID 155935002
(4R)-4-hexadecyl-4-(methoxymethoxy)cyclopent-2-en-1-one
CID 11057650
methyl 7-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(3-oxooct-1-enyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]heptanoate
CID 56639199
nonyl 2-[(6R)-2-methyl-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
CID 117900600
2-Cyclopenten-1-one, 4-hexadecyl-4-(methoxymethoxy)-
CID 11100656
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]peroxy-6-methylhept-4-en-3-one
CID 177422003
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one
CID 177422053
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one
CID 177460703
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]peroxy-6-methylhept-4-en-3-one
CID 177551638
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one
CID 177635905

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one?
The IUPAC name of (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one (CID 177405519) is (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one.
What is the SMILES notation for (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one?
The canonical SMILES for (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one is C=C[C@@]1(C)CC[C@@H]([C@H](C)C(=O)/C=C/C(C)(C)O[C@@H]2CC[C@@](C)(C=C)O2)O1.
What is the InChIKey of (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one?
The InChIKey is VZMZUFOZLVHVLP-YMIGBPQMSA-N. The full InChI is InChI=1S/C22H34O4/c1-8-21(6)14-11-18(24-21)16(3)17(23)10-13-20(4,5)25-19-12-15-22(7,9-2)26-19/h8-10,13,16,18-19H,1-2,11-12,14-15H2,3-7H3/b13-10+/t16-,18+,19+,21+,22-/m1/s1.
What are the key properties of (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one?
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one has a molecular weight of 362.51 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one is sourced from PubChem (CID 177405519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).