methyl (1R,4S,5S)-4-(methoxymethyl)-4,5-dimethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylate

C10H14O6 — CID 15358228

IUPACmethyl (1R,4S,5S)-4-(methoxymethyl)-4,5-dimethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC[C@]1(C)OC(=O)[C@@]2(C(=O)OC)O[C@]21C
InChIInChI=1S/C10H14O6/c1-8(5-13-3)9(2)10(16-9,6(11)14-4)7(12)15-8/h5H2,1-4H3/t8-,9-,10+/m0/s1
InChIKeyDJZRTMMWNNMETA-LPEHRKFASA-N
MW230.22 g/mol
LogP-0.35
Rot. Bonds3

About methyl (1R,4S,5S)-4-(methoxymethyl)-4,5-dimethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylate

methyl (1R,4S,5S)-4-(methoxymethyl)-4,5-dimethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 15358228) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl (1R,4S,5S)-4-(methoxymethyl)-4,5-dimethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5S)-4-(methoxymethyl)-4,5-dimethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID15358228
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Namemethyl (1R,4S,5S)-4-(methoxymethyl)-4,5-dimethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC[C@]1(C)OC(=O)[C@@]2(C(=O)OC)O[C@]21C
InChIInChI=1S/C10H14O6/c1-8(5-13-3)9(2)10(16-9,6(11)14-4)7(12)15-8/h5H2,1-4H3/t8-,9-,10+/m0/s1
InChIKeyDJZRTMMWNNMETA-LPEHRKFASA-N
XLogP-0.35
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,4S,5S)-4-(methoxymethyl)-4,5-dimethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (3aS,6aR)-2,2-dimethyl-4-oxo-6H-furo[3,4-d][1,3]dioxole-3a,6a-dicarboxylate
CID 139039810
methyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate
CID 59491984
methyl 2-ethyl-3-(methoxymethyl)-3-propan-2-yloxirane-2-carboxylate
CID 165447840
methyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate
CID 103466339
methyl 3-ethyl-2,3-dimethyloxirane-2-carboxylate
CID 12916411
methyl 3-methyloxaziridine-3-carboxylate
CID 54398424
(5S)-5-(methoxymethyl)-3,3-dimethyl-5-(2-oxopropyl)oxolane-2,4-dione
CID 10823215
methyl (2R)-2-(4-methoxyphenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate
CID 102364682
methyl (2R)-2-(4-bromophenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate
CID 102364680
methyl 3-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate
CID 66436303
methyl 3-methyl-2-propan-2-yl-3-propyloxirane-2-carboxylate
CID 79298434
methyl (5aR,8aR)-8a-methyl-6-oxo-3,4,7,8-tetrahydro-2H-cyclopenta[b][1,4]dioxepine-5a-carboxylate
CID 10513530

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5S)-4-(methoxymethyl)-4,5-dimethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl (1R,4S,5S)-4-(methoxymethyl)-4,5-dimethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylate (CID 15358228) is methyl (1R,4S,5S)-4-(methoxymethyl)-4,5-dimethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl (1R,4S,5S)-4-(methoxymethyl)-4,5-dimethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl (1R,4S,5S)-4-(methoxymethyl)-4,5-dimethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylate is COC[C@]1(C)OC(=O)[C@@]2(C(=O)OC)O[C@]21C.
What is the InChIKey of methyl (1R,4S,5S)-4-(methoxymethyl)-4,5-dimethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is DJZRTMMWNNMETA-LPEHRKFASA-N. The full InChI is InChI=1S/C10H14O6/c1-8(5-13-3)9(2)10(16-9,6(11)14-4)7(12)15-8/h5H2,1-4H3/t8-,9-,10+/m0/s1.
What are the key properties of methyl (1R,4S,5S)-4-(methoxymethyl)-4,5-dimethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylate?
methyl (1R,4S,5S)-4-(methoxymethyl)-4,5-dimethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 230.22 g/mol, XLogP of -0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5S)-4-(methoxymethyl)-4,5-dimethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 15358228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).