(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

C22H34O5 — CID 177422003

IUPAC(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
SMILESC=C[C@@]1(C)CC[C@@H](OOC(C)(C)/C=C/C(=O)[C@@H](C)[C@@H]2CC[C@](C)(C=C)O2)O1
InChIInChI=1S/C22H34O5/c1-8-21(6)14-11-18(24-21)16(3)17(23)10-13-20(4,5)27-26-19-12-15-22(7,9-2)25-19/h8-10,13,16,18-19H,1-2,11-12,14-15H2,3-7H3/b13-10+/t16-,18+,19-,21+,22+/m1/s1
InChIKeyDNBARWABGSKGCA-UZZKWIEUSA-N
MW378.51 g/mol
LogP4.68
Rot. Bonds9

About (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

(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 (PubChem CID 177422003) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177422003
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(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
SMILESC=C[C@@]1(C)CC[C@@H](OOC(C)(C)/C=C/C(=O)[C@@H](C)[C@@H]2CC[C@](C)(C=C)O2)O1
InChIInChI=1S/C22H34O5/c1-8-21(6)14-11-18(24-21)16(3)17(23)10-13-20(4,5)27-26-19-12-15-22(7,9-2)25-19/h8-10,13,16,18-19H,1-2,11-12,14-15H2,3-7H3/b13-10+/t16-,18+,19-,21+,22+/m1/s1
InChIKeyDNBARWABGSKGCA-UZZKWIEUSA-N
XLogP4.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]peroxy-6-methylhept-4-en-3-one?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@]1(C)CC[C@@H](OOC(C)(C)/C=C/C(=O)[C@@H](C)[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,5R)-5-ethenyl-5-methyloxolan-2-yl]peroxy-6-methylhept-4-en-3-one?
The InChIKey is DNBARWABGSKGCA-UZZKWIEUSA-N. The full InChI is InChI=1S/C22H34O5/c1-8-21(6)14-11-18(24-21)16(3)17(23)10-13-20(4,5)27-26-19-12-15-22(7,9-2)25-19/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,5R)-5-ethenyl-5-methyloxolan-2-yl]peroxy-6-methylhept-4-en-3-one?
(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 has a molecular weight of 378.51 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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,5R)-5-ethenyl-5-methyloxolan-2-yl]peroxy-6-methylhept-4-en-3-one is sourced from PubChem (CID 177422003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).