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

C12H18O6 — CID 90689868

IUPACmethyl 2-[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]acetate
SMILESCCOC1C=C[C@H](OC(C)=O)[C@@H](CC(=O)OC)O1
InChIInChI=1S/C12H18O6/c1-4-16-12-6-5-9(17-8(2)13)10(18-12)7-11(14)15-3/h5-6,9-10,12H,4,7H2,1-3H3/t9-,10+,12?/m0/s1
InChIKeyQVJKGWMBBUJYRV-YPBKCWQDSA-N
MW258.27 g/mol
LogP0.80
Rot. Bonds5

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

methyl 2-[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]acetate (PubChem CID 90689868) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is methyl 2-[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]acetate
PubChem CID90689868
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namemethyl 2-[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]acetate
SMILESCCOC1C=C[C@H](OC(C)=O)[C@@H](CC(=O)OC)O1
InChIInChI=1S/C12H18O6/c1-4-16-12-6-5-9(17-8(2)13)10(18-12)7-11(14)15-3/h5-6,9-10,12H,4,7H2,1-3H3/t9-,10+,12?/m0/s1
InChIKeyQVJKGWMBBUJYRV-YPBKCWQDSA-N
XLogP0.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4,6-di-O-acetyl-2,3-dideoxy-alpha-D-erythro-hex-2-enopyranoside
CID 11821262
2H-Pyran-2-methanol, 3-(acetyloxy)-6-ethoxy-3,6-dihydro-, acetate
CID 349896
(3-acetoxy-6-hex-5-enoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 388309
(1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one
CID 73355091
beta-D-Erythro-Hex-2-enopyranoside, methyl 2,3-dideoxy-, diacetate
CID 567640
[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897405
((2R,3S)-3-Acetoxy-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 101013575
Methyl 3-(2,5-dimethoxy-2,5-dihydro-2-furyl)propionate
CID 13149550
(3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 135015555
((2R,3S,6S)-3-acetoxy-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 11425066
(3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one
CID 10494450
2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 10495776

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]acetate (CID 90689868) is methyl 2-[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]acetate is CCOC1C=C[C@H](OC(C)=O)[C@@H](CC(=O)OC)O1.
What is the InChIKey of methyl 2-[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]acetate?
The InChIKey is QVJKGWMBBUJYRV-YPBKCWQDSA-N. The full InChI is InChI=1S/C12H18O6/c1-4-16-12-6-5-9(17-8(2)13)10(18-12)7-11(14)15-3/h5-6,9-10,12H,4,7H2,1-3H3/t9-,10+,12?/m0/s1.
What are the key properties of methyl 2-[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]acetate?
methyl 2-[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]acetate has a molecular weight of 258.27 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]acetate is sourced from PubChem (CID 90689868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).