methyl 2-[(2R,3R,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate

C13H18O7 — CID 135014820

IUPACmethyl 2-[(2R,3R,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C13H18O7/c1-8(14)18-7-12-11(19-9(2)15)5-4-10(20-12)6-13(16)17-3/h4-5,10-12H,6-7H2,1-3H3/t10-,11-,12-/m1/s1
InChIKeyDEQRIBGRPRSIKA-IJLUTSLNSA-N
MW286.28 g/mol
LogP0.37
Rot. Bonds5

About methyl 2-[(2R,3R,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate

methyl 2-[(2R,3R,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 135014820) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is methyl 2-[(2R,3R,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID135014820
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Namemethyl 2-[(2R,3R,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C13H18O7/c1-8(14)18-7-12-11(19-9(2)15)5-4-10(20-12)6-13(16)17-3/h4-5,10-12H,6-7H2,1-3H3/t10-,11-,12-/m1/s1
InChIKeyDEQRIBGRPRSIKA-IJLUTSLNSA-N
XLogP0.37
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(2R,3R,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate 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

14-deoxymacrosphelide C
CID 9972658
(1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one
CID 73355091
[(2R,3S,6R)-3-acetyloxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11807214
methyl 2-(6-methoxy-6-methyl-3H-1,2-dioxin-3-yl)acetate
CID 380167
[(2R,3R,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 21597506
[(2R,3R)-3-acetyloxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101175371
[(2S,3R)-2-methyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 134854496
[(2R,3R)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134854533
ethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 10820809
1,5-Anhydro-2,3-dideoxy-D-erythro-hex-2-enitol 4,6-Diacetate
CID 11481302
[(1S,4R)-4-butanoyloxycyclopent-2-en-1-yl] butanoate
CID 13987435
(3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14762623

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (CID 135014820) is methyl 2-[(2R,3R,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is COC(=O)C[C@H]1C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of methyl 2-[(2R,3R,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is DEQRIBGRPRSIKA-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H18O7/c1-8(14)18-7-12-11(19-9(2)15)5-4-10(20-12)6-13(16)17-3/h4-5,10-12H,6-7H2,1-3H3/t10-,11-,12-/m1/s1.
What are the key properties of methyl 2-[(2R,3R,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
methyl 2-[(2R,3R,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 286.28 g/mol, XLogP of 0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 135014820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).