[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C17H20O7 — CID 10936603

IUPAC[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCOc1ccc(O[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1
InChIInChI=1S/C17H20O7/c1-11(18)21-10-16-15(22-12(2)19)8-9-17(24-16)23-14-6-4-13(20-3)5-7-14/h4-9,15-17H,10H2,1-3H3/t15-,16+,17-/m0/s1
InChIKeyXZKZMDQEIKXNPY-BBWFWOEESA-N
MW336.34 g/mol
LogP1.85
Rot. Bonds6

About [(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 10936603) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is [(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID10936603
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCOc1ccc(O[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1
InChIInChI=1S/C17H20O7/c1-11(18)21-10-16-15(22-12(2)19)8-9-17(24-16)23-14-6-4-13(20-3)5-7-14/h4-9,15-17H,10H2,1-3H3/t15-,16+,17-/m0/s1
InChIKeyXZKZMDQEIKXNPY-BBWFWOEESA-N
XLogP1.85
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,6R)-6-(4-acetamidophenoxy)-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 66681966
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11404409
[(2R,3S,6R)-3-acetyloxy-6-(3-tert-butylphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11068451
[3-acetyloxy-6-(2-iodophenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6709735
[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
[(2R,3S,6S)-3-acetyloxy-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 132568044
[(2R,3S)-3-acetyloxy-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11460356
[(2R,3S)-3-acetyloxy-6-[(2-methoxyphenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101405813
[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135030712

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 10936603) is [(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is COc1ccc(O[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1.
What is the InChIKey of [(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is XZKZMDQEIKXNPY-BBWFWOEESA-N. The full InChI is InChI=1S/C17H20O7/c1-11(18)21-10-16-15(22-12(2)19)8-9-17(24-16)23-14-6-4-13(20-3)5-7-14/h4-9,15-17H,10H2,1-3H3/t15-,16+,17-/m0/s1.
What are the key properties of [(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 336.34 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 10936603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).