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

C9H16O5 — CID 101103847

IUPAC(1S,4R,5R)-4-hydroperoxy-1-methoxy-4-methyl-2,3-dioxabicyclo[3.3.1]nonane
SMILESCO[C@]12CCC[C@H](C1)[C@](C)(OO)OO2
InChIInChI=1S/C9H16O5/c1-8(12-10)7-4-3-5-9(6-7,11-2)14-13-8/h7,10H,3-6H2,1-2H3/t7-,8-,9+/m1/s1
InChIKeyMYMLIGYUUXHIIZ-HLTSFMKQSA-N
MW204.22 g/mol
LogP1.69
Rot. Bonds2

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

(1S,4R,5R)-4-hydroperoxy-1-methoxy-4-methyl-2,3-dioxabicyclo[3.3.1]nonane (PubChem CID 101103847) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is (1S,4R,5R)-4-hydroperoxy-1-methoxy-4-methyl-2,3-dioxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,4R,5R)-4-hydroperoxy-1-methoxy-4-methyl-2,3-dioxabicyclo[3.3.1]nonane
PubChem CID101103847
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name(1S,4R,5R)-4-hydroperoxy-1-methoxy-4-methyl-2,3-dioxabicyclo[3.3.1]nonane
SMILESCO[C@]12CCC[C@H](C1)[C@](C)(OO)OO2
InChIInChI=1S/C9H16O5/c1-8(12-10)7-4-3-5-9(6-7,11-2)14-13-8/h7,10H,3-6H2,1-2H3/t7-,8-,9+/m1/s1
InChIKeyMYMLIGYUUXHIIZ-HLTSFMKQSA-N
XLogP1.69
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.69
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)-4-hydroperoxy-1-methoxy-4-methyl-2,3-dioxabicyclo[3.3.1]nonane with MolForge

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Related Compounds

(1S,5R)-1-hydroperoxy-4-methoxy-4-methyl-2,3-dioxabicyclo[3.3.1]nonane
CID 134928467
(1S,4R,5R,8S)-4-hydroperoxy-1-methoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane
CID 101103848
3,7-dimethoxy-3-methyldioxepane
CID 12679478
1-cyclobutyl-3-methoxycyclohexan-1-ol
CID 106873805
11-methoxy-3,3,7-trimethyltricyclo[5.3.2.04,11]dodecane
CID 14263132
1-methoxy-3,3-dimethylbicyclo[2.2.2]octan-2-ol
CID 130128607
(1-methoxycyclohexyl)cyclononane
CID 70179360
1-bicyclo[3.1.0]hexanyl(trimethyl)silane
CID 122403764
(3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene
CID 71361825
(5S)-1-methylbicyclo[3.2.0]heptane
CID 142053045
2-cyclohexyl-4-methoxy-2-methyloxetane
CID 123235119
2,2-dimethoxy-1,3-dimethylcyclohexan-1-ol
CID 166746994

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-4-hydroperoxy-1-methoxy-4-methyl-2,3-dioxabicyclo[3.3.1]nonane?
The IUPAC name of (1S,4R,5R)-4-hydroperoxy-1-methoxy-4-methyl-2,3-dioxabicyclo[3.3.1]nonane (CID 101103847) is (1S,4R,5R)-4-hydroperoxy-1-methoxy-4-methyl-2,3-dioxabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,4R,5R)-4-hydroperoxy-1-methoxy-4-methyl-2,3-dioxabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,4R,5R)-4-hydroperoxy-1-methoxy-4-methyl-2,3-dioxabicyclo[3.3.1]nonane is CO[C@]12CCC[C@H](C1)[C@](C)(OO)OO2.
What is the InChIKey of (1S,4R,5R)-4-hydroperoxy-1-methoxy-4-methyl-2,3-dioxabicyclo[3.3.1]nonane?
The InChIKey is MYMLIGYUUXHIIZ-HLTSFMKQSA-N. The full InChI is InChI=1S/C9H16O5/c1-8(12-10)7-4-3-5-9(6-7,11-2)14-13-8/h7,10H,3-6H2,1-2H3/t7-,8-,9+/m1/s1.
What are the key properties of (1S,4R,5R)-4-hydroperoxy-1-methoxy-4-methyl-2,3-dioxabicyclo[3.3.1]nonane?
(1S,4R,5R)-4-hydroperoxy-1-methoxy-4-methyl-2,3-dioxabicyclo[3.3.1]nonane has a molecular weight of 204.22 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-4-hydroperoxy-1-methoxy-4-methyl-2,3-dioxabicyclo[3.3.1]nonane is sourced from PubChem (CID 101103847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).