[(2R,3S,4R)-3-acetyloxy-2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-4-yl] 2-methoxybenzoate

C18H20O8 — CID 23392831

IUPAC[(2R,3S,4R)-3-acetyloxy-2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-4-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O[C@@H]1C=CO[C@H](COC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H20O8/c1-11(19)24-10-16-17(25-12(2)20)15(8-9-23-16)26-18(21)13-6-4-5-7-14(13)22-3/h4-9,15-17H,10H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyAAYQKIUTMSFNQC-ZACQAIPSSA-N
MW364.35 g/mol
LogP1.63
Rot. Bonds6

About [(2R,3S,4R)-3-acetyloxy-2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-4-yl] 2-methoxybenzoate

[(2R,3S,4R)-3-acetyloxy-2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-4-yl] 2-methoxybenzoate (PubChem CID 23392831) has the molecular formula C18H20O8 and a molecular weight of 364.35 g/mol. Its IUPAC name is [(2R,3S,4R)-3-acetyloxy-2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-4-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4R)-3-acetyloxy-2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-4-yl] 2-methoxybenzoate
PubChem CID23392831
Molecular FormulaC18H20O8
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name[(2R,3S,4R)-3-acetyloxy-2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-4-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O[C@@H]1C=CO[C@H](COC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H20O8/c1-11(19)24-10-16-17(25-12(2)20)15(8-9-23-16)26-18(21)13-6-4-5-7-14(13)22-3/h4-9,15-17H,10H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyAAYQKIUTMSFNQC-ZACQAIPSSA-N
XLogP1.63
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R)-3-acetyloxy-2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-4-yl] 2-methoxybenzoate with MolForge

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Related Compounds

[(3R,4R,5R)-4-acetyloxy-3,5-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
CID 45050673
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2S,3R,4S,5R)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
CID 98172644
[(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
CID 98172645
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 124746228
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 129408752
ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 42545696
[(2R,3S,4R)-3-acetyloxy-4-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 10399332
[(2R,3S)-3-acetyloxy-6-[(2-methoxyphenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101405813
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate
CID 40814272

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3-acetyloxy-2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-4-yl] 2-methoxybenzoate?
The IUPAC name of [(2R,3S,4R)-3-acetyloxy-2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-4-yl] 2-methoxybenzoate (CID 23392831) is [(2R,3S,4R)-3-acetyloxy-2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-4-yl] 2-methoxybenzoate.
What is the SMILES notation for [(2R,3S,4R)-3-acetyloxy-2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-4-yl] 2-methoxybenzoate?
The canonical SMILES for [(2R,3S,4R)-3-acetyloxy-2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-4-yl] 2-methoxybenzoate is COc1ccccc1C(=O)O[C@@H]1C=CO[C@H](COC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R)-3-acetyloxy-2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-4-yl] 2-methoxybenzoate?
The InChIKey is AAYQKIUTMSFNQC-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H20O8/c1-11(19)24-10-16-17(25-12(2)20)15(8-9-23-16)26-18(21)13-6-4-5-7-14(13)22-3/h4-9,15-17H,10H2,1-3H3/t15-,16-,17+/m1/s1.
What are the key properties of [(2R,3S,4R)-3-acetyloxy-2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-4-yl] 2-methoxybenzoate?
[(2R,3S,4R)-3-acetyloxy-2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-4-yl] 2-methoxybenzoate has a molecular weight of 364.35 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3-acetyloxy-2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-4-yl] 2-methoxybenzoate is sourced from PubChem (CID 23392831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).