(4S)-4-(1-hydroperoxy-1-methoxyethyl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one

C10H16O5 — CID 59968762

IUPAC(4S)-4-(1-hydroperoxy-1-methoxyethyl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCOC(C)(OO)[C@@H]1CC(=O)C2(C)OC2C1
InChIInChI=1S/C10H16O5/c1-9-7(11)4-6(5-8(9)14-9)10(2,13-3)15-12/h6,8,12H,4-5H2,1-3H3/t6-,8?,9?,10?/m1/s1
InChIKeyPSYCZAMZSOLIOP-ICJLCFDTSA-N
MW216.23 g/mol
LogP0.98
Rot. Bonds3

About (4S)-4-(1-hydroperoxy-1-methoxyethyl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one

(4S)-4-(1-hydroperoxy-1-methoxyethyl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 59968762) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (4S)-4-(1-hydroperoxy-1-methoxyethyl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(4S)-4-(1-hydroperoxy-1-methoxyethyl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID59968762
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(4S)-4-(1-hydroperoxy-1-methoxyethyl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCOC(C)(OO)[C@@H]1CC(=O)C2(C)OC2C1
InChIInChI=1S/C10H16O5/c1-9-7(11)4-6(5-8(9)14-9)10(2,13-3)15-12/h6,8,12H,4-5H2,1-3H3/t6-,8?,9?,10?/m1/s1
InChIKeyPSYCZAMZSOLIOP-ICJLCFDTSA-N
XLogP0.98
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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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Related Compounds

(1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 125113861
(1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 101222982
(1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-one
CID 10878466
4-(2-hydroxypropan-2-yl)-2,2-dimethylcyclopentan-1-one
CID 130028968
[(1R,2S,4R,6R,9S,10S,11S)-1,6-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-7-oxo-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate
CID 162947105
2-tert-butyl-5-hydroxy-2-methyl-5-(trifluoromethyl)oxolan-3-one
CID 2880692
(2R,5S)-2-tert-butyl-5-hydroxy-2-methyl-5-(trifluoromethyl)oxolan-3-one
CID 699731
(1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione
CID 10812852
[4-[2-(4-hydroperoxy-4-methylpent-2-enoyl)oxiran-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate
CID 163026524
(1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 46180474
bis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate
CID 101117206
cis-(2S,5S)-2-fluoro-5-(2-fluoropropan-2-yl)-2-methylcyclohexan-1-one
CID 101139580

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1-hydroperoxy-1-methoxyethyl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (4S)-4-(1-hydroperoxy-1-methoxyethyl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 59968762) is (4S)-4-(1-hydroperoxy-1-methoxyethyl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (4S)-4-(1-hydroperoxy-1-methoxyethyl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (4S)-4-(1-hydroperoxy-1-methoxyethyl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one is COC(C)(OO)[C@@H]1CC(=O)C2(C)OC2C1.
What is the InChIKey of (4S)-4-(1-hydroperoxy-1-methoxyethyl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is PSYCZAMZSOLIOP-ICJLCFDTSA-N. The full InChI is InChI=1S/C10H16O5/c1-9-7(11)4-6(5-8(9)14-9)10(2,13-3)15-12/h6,8,12H,4-5H2,1-3H3/t6-,8?,9?,10?/m1/s1.
What are the key properties of (4S)-4-(1-hydroperoxy-1-methoxyethyl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
(4S)-4-(1-hydroperoxy-1-methoxyethyl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 216.23 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1-hydroperoxy-1-methoxyethyl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 59968762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).