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

C15H24O4 — CID 10378349

IUPAC(E,2S)-2-[(2R,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+/m1/s1
InChIKeyWKCHNXVWJKIODW-XYOZAVMCSA-N
MW268.35 g/mol
LogP3.14
Rot. Bonds6

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

(E,2S)-2-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one (PubChem CID 10378349) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (E,2S)-2-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one.

Molecular Properties

Compound Name(E,2S)-2-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one
PubChem CID10378349
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(E,2S)-2-[(2R,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+/m1/s1
InChIKeyWKCHNXVWJKIODW-XYOZAVMCSA-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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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one?
The IUPAC name of (E,2S)-2-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one (CID 10378349) is (E,2S)-2-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one.
What is the SMILES notation for (E,2S)-2-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one?
The canonical SMILES for (E,2S)-2-[(2R,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,2S)-2-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one?
The InChIKey is WKCHNXVWJKIODW-XYOZAVMCSA-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+/m1/s1.
What are the key properties of (E,2S)-2-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one?
(E,2S)-2-[(2R,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,2S)-2-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one is sourced from PubChem (CID 10378349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).