[(1S,2S,4R,5Z,9R,10S)-9-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate

C22H36O5 — CID 11749330

IUPAC[(1S,2S,4R,5Z,9R,10S)-9-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate
SMILESCC(=O)O[C@H]1/C=C(/C)CC[C@](C)(C/C=C/C(C)(C)OO)[C@H]2C[C@@H]2[C@@](C)(O)C1
InChIInChI=1S/C22H36O5/c1-15-8-11-21(5,10-7-9-20(3,4)27-25)18-13-19(18)22(6,24)14-17(12-15)26-16(2)23/h7,9,12,17-19,24-25H,8,10-11,13-14H2,1-6H3/b9-7+,15-12-/t17-,18-,19-,21-,22-/m0/s1
InChIKeyIHAVJIZXNLZVTI-YQMYHDQISA-N
MW380.53 g/mol
LogP4.66
Rot. Bonds5

About [(1S,2S,4R,5Z,9R,10S)-9-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate

[(1S,2S,4R,5Z,9R,10S)-9-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate (PubChem CID 11749330) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is [(1S,2S,4R,5Z,9R,10S)-9-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate.

Molecular Properties

Compound Name[(1S,2S,4R,5Z,9R,10S)-9-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate
PubChem CID11749330
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name[(1S,2S,4R,5Z,9R,10S)-9-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate
SMILESCC(=O)O[C@H]1/C=C(/C)CC[C@](C)(C/C=C/C(C)(C)OO)[C@H]2C[C@@H]2[C@@](C)(O)C1
InChIInChI=1S/C22H36O5/c1-15-8-11-21(5,10-7-9-20(3,4)27-25)18-13-19(18)22(6,24)14-17(12-15)26-16(2)23/h7,9,12,17-19,24-25H,8,10-11,13-14H2,1-6H3/b9-7+,15-12-/t17-,18-,19-,21-,22-/m0/s1
InChIKeyIHAVJIZXNLZVTI-YQMYHDQISA-N
XLogP4.66
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 [(1S,2S,4R,5Z,9R,10S)-9-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate?
The IUPAC name of [(1S,2S,4R,5Z,9R,10S)-9-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate (CID 11749330) is [(1S,2S,4R,5Z,9R,10S)-9-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate.
What is the SMILES notation for [(1S,2S,4R,5Z,9R,10S)-9-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate?
The canonical SMILES for [(1S,2S,4R,5Z,9R,10S)-9-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate is CC(=O)O[C@H]1/C=C(/C)CC[C@](C)(C/C=C/C(C)(C)OO)[C@H]2C[C@@H]2[C@@](C)(O)C1.
What is the InChIKey of [(1S,2S,4R,5Z,9R,10S)-9-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate?
The InChIKey is IHAVJIZXNLZVTI-YQMYHDQISA-N. The full InChI is InChI=1S/C22H36O5/c1-15-8-11-21(5,10-7-9-20(3,4)27-25)18-13-19(18)22(6,24)14-17(12-15)26-16(2)23/h7,9,12,17-19,24-25H,8,10-11,13-14H2,1-6H3/b9-7+,15-12-/t17-,18-,19-,21-,22-/m0/s1.
What are the key properties of [(1S,2S,4R,5Z,9R,10S)-9-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate?
[(1S,2S,4R,5Z,9R,10S)-9-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate has a molecular weight of 380.53 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5Z,9R,10S)-9-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate is sourced from PubChem (CID 11749330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).