(1S,4S,6S,10R,11S)-10-hydroperoxy-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[9.1.0.04,6]dodecane

C15H24O3 — CID 162973632

IUPAC(1S,4S,6S,10R,11S)-10-hydroperoxy-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[9.1.0.04,6]dodecane
SMILESC=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2[C@H]([C@H]1OO)C2(C)C
InChIInChI=1S/C15H24O3/c1-9-5-6-11-15(4,17-11)8-7-10-12(13(9)18-16)14(10,2)3/h10-13,16H,1,5-8H2,2-4H3/t10-,11-,12+,13-,15-/m0/s1
InChIKeyGATBZZIYPNKFMJ-AIUMHDJVSA-N
MW252.35 g/mol
LogP3.40
Rot. Bonds1

About (1S,4S,6S,10R,11S)-10-hydroperoxy-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[9.1.0.04,6]dodecane

(1S,4S,6S,10R,11S)-10-hydroperoxy-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[9.1.0.04,6]dodecane (PubChem CID 162973632) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S,4S,6S,10R,11S)-10-hydroperoxy-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[9.1.0.04,6]dodecane.

Molecular Properties

Compound Name(1S,4S,6S,10R,11S)-10-hydroperoxy-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[9.1.0.04,6]dodecane
PubChem CID162973632
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S,4S,6S,10R,11S)-10-hydroperoxy-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[9.1.0.04,6]dodecane
SMILESC=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2[C@H]([C@H]1OO)C2(C)C
InChIInChI=1S/C15H24O3/c1-9-5-6-11-15(4,17-11)8-7-10-12(13(9)18-16)14(10,2)3/h10-13,16H,1,5-8H2,2-4H3/t10-,11-,12+,13-,15-/m0/s1
InChIKeyGATBZZIYPNKFMJ-AIUMHDJVSA-N
XLogP3.40
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,10R,11S)-10-hydroperoxy-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[9.1.0.04,6]dodecane?
The IUPAC name of (1S,4S,6S,10R,11S)-10-hydroperoxy-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[9.1.0.04,6]dodecane (CID 162973632) is (1S,4S,6S,10R,11S)-10-hydroperoxy-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[9.1.0.04,6]dodecane.
What is the SMILES notation for (1S,4S,6S,10R,11S)-10-hydroperoxy-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[9.1.0.04,6]dodecane?
The canonical SMILES for (1S,4S,6S,10R,11S)-10-hydroperoxy-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[9.1.0.04,6]dodecane is C=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2[C@H]([C@H]1OO)C2(C)C.
What is the InChIKey of (1S,4S,6S,10R,11S)-10-hydroperoxy-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[9.1.0.04,6]dodecane?
The InChIKey is GATBZZIYPNKFMJ-AIUMHDJVSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-5-6-11-15(4,17-11)8-7-10-12(13(9)18-16)14(10,2)3/h10-13,16H,1,5-8H2,2-4H3/t10-,11-,12+,13-,15-/m0/s1.
What are the key properties of (1S,4S,6S,10R,11S)-10-hydroperoxy-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[9.1.0.04,6]dodecane?
(1S,4S,6S,10R,11S)-10-hydroperoxy-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[9.1.0.04,6]dodecane has a molecular weight of 252.35 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,10R,11S)-10-hydroperoxy-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[9.1.0.04,6]dodecane is sourced from PubChem (CID 162973632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).