(1S,4R,5R,8S)-4-hydroperoxy-1-methoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane

C10H18O5 — CID 101103848

IUPAC(1S,4R,5R,8S)-4-hydroperoxy-1-methoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane
SMILESCO[C@]12C[C@@H](CC[C@@H]1C)[C@](C)(OO)OO2
InChIInChI=1S/C10H18O5/c1-7-4-5-8-6-10(7,12-3)15-14-9(8,2)13-11/h7-8,11H,4-6H2,1-3H3/t7-,8+,9+,10-/m0/s1
InChIKeyBOCKTWWBJPPZJV-JLIMGVALSA-N
MW218.25 g/mol
LogP1.93
Rot. Bonds2

About (1S,4R,5R,8S)-4-hydroperoxy-1-methoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane

(1S,4R,5R,8S)-4-hydroperoxy-1-methoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane (PubChem CID 101103848) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is (1S,4R,5R,8S)-4-hydroperoxy-1-methoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,4R,5R,8S)-4-hydroperoxy-1-methoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane
PubChem CID101103848
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name(1S,4R,5R,8S)-4-hydroperoxy-1-methoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane
SMILESCO[C@]12C[C@@H](CC[C@@H]1C)[C@](C)(OO)OO2
InChIInChI=1S/C10H18O5/c1-7-4-5-8-6-10(7,12-3)15-14-9(8,2)13-11/h7-8,11H,4-6H2,1-3H3/t7-,8+,9+,10-/m0/s1
InChIKeyBOCKTWWBJPPZJV-JLIMGVALSA-N
XLogP1.93
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (1S,4R,5R,8S)-4-hydroperoxy-1-methoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,8S)-4-hydroperoxy-1-methoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane?
The IUPAC name of (1S,4R,5R,8S)-4-hydroperoxy-1-methoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane (CID 101103848) is (1S,4R,5R,8S)-4-hydroperoxy-1-methoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,4R,5R,8S)-4-hydroperoxy-1-methoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,4R,5R,8S)-4-hydroperoxy-1-methoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane is CO[C@]12C[C@@H](CC[C@@H]1C)[C@](C)(OO)OO2.
What is the InChIKey of (1S,4R,5R,8S)-4-hydroperoxy-1-methoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane?
The InChIKey is BOCKTWWBJPPZJV-JLIMGVALSA-N. The full InChI is InChI=1S/C10H18O5/c1-7-4-5-8-6-10(7,12-3)15-14-9(8,2)13-11/h7-8,11H,4-6H2,1-3H3/t7-,8+,9+,10-/m0/s1.
What are the key properties of (1S,4R,5R,8S)-4-hydroperoxy-1-methoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane?
(1S,4R,5R,8S)-4-hydroperoxy-1-methoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane has a molecular weight of 218.25 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,8S)-4-hydroperoxy-1-methoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane is sourced from PubChem (CID 101103848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).