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

C15H24O4 — CID 162952149

IUPAC(E,2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one
SMILESC=C[C@@]1(C)CC[C@@H]([C@@H](C)C(=O)/C=C/C(C)(C)OO)O1
InChIInChI=1S/C15H24O4/c1-6-15(5)10-8-13(18-15)11(2)12(16)7-9-14(3,4)19-17/h6-7,9,11,13,17H,1,8,10H2,2-5H3/b9-7+/t11-,13-,15-/m0/s1
InChIKeyWKCHNXVWJKIODW-LEMVAQLRSA-N
MW268.35 g/mol
LogP3.14
Rot. Bonds6

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

(E,2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one (PubChem CID 162952149) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (E,2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one.

Molecular Properties

Compound Name(E,2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one
PubChem CID162952149
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(E,2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one
SMILESC=C[C@@]1(C)CC[C@@H]([C@@H](C)C(=O)/C=C/C(C)(C)OO)O1
InChIInChI=1S/C15H24O4/c1-6-15(5)10-8-13(18-15)11(2)12(16)7-9-14(3,4)19-17/h6-7,9,11,13,17H,1,8,10H2,2-5H3/b9-7+/t11-,13-,15-/m0/s1
InChIKeyWKCHNXVWJKIODW-LEMVAQLRSA-N
XLogP3.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

Norodovanone
CID 45112410
Davanone
CID 519782
6-((1S,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid
CID 16046722
2-Hydroxyisodavanone D
CID 12132773
Hydroxydavanone
CID 5477854
trans-Hydroxydavanone
CID 102441806
Davanone D
CID 88556
Ipomeamaronolide
CID 101593496
6-((1R,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid
CID 16046721
(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

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one?
The IUPAC name of (E,2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one (CID 162952149) is (E,2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one.
What is the SMILES notation for (E,2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one?
The canonical SMILES for (E,2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-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)OO)O1.
What is the InChIKey of (E,2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one?
The InChIKey is WKCHNXVWJKIODW-LEMVAQLRSA-N. The full InChI is InChI=1S/C15H24O4/c1-6-15(5)10-8-13(18-15)11(2)12(16)7-9-14(3,4)19-17/h6-7,9,11,13,17H,1,8,10H2,2-5H3/b9-7+/t11-,13-,15-/m0/s1.
What are the key properties of (E,2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one?
(E,2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one has a molecular weight of 268.35 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one is sourced from PubChem (CID 162952149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).