(1S,2S,5S,7S,10R,11S)-10-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol

C20H34O4 — CID 11484538

IUPAC(1S,2S,5S,7S,10R,11S)-10-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
SMILESCC(C)(/C=C/C[C@@]1(C)CC[C@]2(C)O[C@H]2CC[C@](C)(O)[C@H]2C[C@@H]21)OO
InChIInChI=1S/C20H34O4/c1-17(2,24-22)8-6-9-18(3)11-12-20(5)16(23-20)7-10-19(4,21)15-13-14(15)18/h6,8,14-16,21-22H,7,9-13H2,1-5H3/b8-6+/t14-,15-,16-,18-,19-,20-/m0/s1
InChIKeyQVXHUQXNTXETOI-IMMUYQCLSA-N
MW338.49 g/mol
LogP4.33
Rot. Bonds4

About (1S,2S,5S,7S,10R,11S)-10-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol

(1S,2S,5S,7S,10R,11S)-10-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol (PubChem CID 11484538) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (1S,2S,5S,7S,10R,11S)-10-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol.

Molecular Properties

Compound Name(1S,2S,5S,7S,10R,11S)-10-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
PubChem CID11484538
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(1S,2S,5S,7S,10R,11S)-10-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
SMILESCC(C)(/C=C/C[C@@]1(C)CC[C@]2(C)O[C@H]2CC[C@](C)(O)[C@H]2C[C@@H]21)OO
InChIInChI=1S/C20H34O4/c1-17(2,24-22)8-6-9-18(3)11-12-20(5)16(23-20)7-10-19(4,21)15-13-14(15)18/h6,8,14-16,21-22H,7,9-13H2,1-5H3/b8-6+/t14-,15-,16-,18-,19-,20-/m0/s1
InChIKeyQVXHUQXNTXETOI-IMMUYQCLSA-N
XLogP4.33
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,5S,7S,10R,11S)-10-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol with MolForge

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Related Compounds

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(1S,4R,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol
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lochmolin H
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(E)-5-[(1R,2S,5R,7R,11R)-2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-3-en-2-ol
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,7S,10R,11S)-10-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
The IUPAC name of (1S,2S,5S,7S,10R,11S)-10-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol (CID 11484538) is (1S,2S,5S,7S,10R,11S)-10-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol.
What is the SMILES notation for (1S,2S,5S,7S,10R,11S)-10-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
The canonical SMILES for (1S,2S,5S,7S,10R,11S)-10-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol is CC(C)(/C=C/C[C@@]1(C)CC[C@]2(C)O[C@H]2CC[C@](C)(O)[C@H]2C[C@@H]21)OO.
What is the InChIKey of (1S,2S,5S,7S,10R,11S)-10-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
The InChIKey is QVXHUQXNTXETOI-IMMUYQCLSA-N. The full InChI is InChI=1S/C20H34O4/c1-17(2,24-22)8-6-9-18(3)11-12-20(5)16(23-20)7-10-19(4,21)15-13-14(15)18/h6,8,14-16,21-22H,7,9-13H2,1-5H3/b8-6+/t14-,15-,16-,18-,19-,20-/m0/s1.
What are the key properties of (1S,2S,5S,7S,10R,11S)-10-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
(1S,2S,5S,7S,10R,11S)-10-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol has a molecular weight of 338.49 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,7S,10R,11S)-10-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol is sourced from PubChem (CID 11484538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).