methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate

C10H14O6 — CID 163038602

IUPACmethyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
SMILESCOC(=O)C[C@]1(O)[C@@H]2O[C@@H]2C(=O)C[C@H]1OC
InChIInChI=1S/C10H14O6/c1-14-6-3-5(11)8-9(16-8)10(6,13)4-7(12)15-2/h6,8-9,13H,3-4H2,1-2H3/t6-,8-,9-,10-/m1/s1
InChIKeyAOJDAZKPGYADTA-PEBGCTIMSA-N
MW230.22 g/mol
LogP-0.96
Rot. Bonds3

About methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate

methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate (PubChem CID 163038602) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
PubChem CID163038602
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Namemethyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
SMILESCOC(=O)C[C@]1(O)[C@@H]2O[C@@H]2C(=O)C[C@H]1OC
InChIInChI=1S/C10H14O6/c1-14-6-3-5(11)8-9(16-8)10(6,13)4-7(12)15-2/h6,8-9,13H,3-4H2,1-2H3/t6-,8-,9-,10-/m1/s1
InChIKeyAOJDAZKPGYADTA-PEBGCTIMSA-N
XLogP-0.96
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate with MolForge

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Related Compounds

3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvate
CID 86583393
(1~{S},2~{R},4~{R},5~{S},6~{S})-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
CID 166607344
methyl (1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylate
CID 10987836
(1-Hexadecanoyl-2,3,4,5,6-pentahydroxycyclohexyl) hexadecanoate
CID 91268673
(1R,3R,4S,5R,8R)-1,3,4,8-tetrahydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 101719589
(1R,2R,3R,4S,5R,6S)-3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
CID 126961879
Quinoylmethyl acetate
CID 129652875
4-Acetoxy-2,3-dihydroxy-5-oxo-cyclohexanecarboxylic acid
CID 129655289
O-acetyl-quinic acid
CID 129800630
(1S,2S,6S)-2-ethyl-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-one
CID 135019954
3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvic acid
CID 86583394
Ethyl 1,3,4,5-tetrahydroxy-2-methoxycyclohexane-1-carboxylate
CID 336088

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
The IUPAC name of methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate (CID 163038602) is methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate is COC(=O)C[C@]1(O)[C@@H]2O[C@@H]2C(=O)C[C@H]1OC.
What is the InChIKey of methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
The InChIKey is AOJDAZKPGYADTA-PEBGCTIMSA-N. The full InChI is InChI=1S/C10H14O6/c1-14-6-3-5(11)8-9(16-8)10(6,13)4-7(12)15-2/h6,8-9,13H,3-4H2,1-2H3/t6-,8-,9-,10-/m1/s1.
What are the key properties of methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate has a molecular weight of 230.22 g/mol, XLogP of -0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate is sourced from PubChem (CID 163038602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).