methyl (2R,3R,3aR,5S,6aR)-2-(benzoyloxymethyl)-3,5-dihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate

C16H18O8 — CID 132601591

IUPACmethyl (2R,3R,3aR,5S,6aR)-2-(benzoyloxymethyl)-3,5-dihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H]2O1
InChIInChI=1S/C16H18O8/c1-21-15(19)16(20)7-10-13(24-16)12(17)11(23-10)8-22-14(18)9-5-3-2-4-6-9/h2-6,10-13,17,20H,7-8H2,1H3/t10-,11-,12-,13+,16+/m1/s1
InChIKeyADSRGUFDIOAAEM-MXOJCPGVSA-N
MW338.31 g/mol
LogP-0.38
Rot. Bonds4

About methyl (2R,3R,3aR,5S,6aR)-2-(benzoyloxymethyl)-3,5-dihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate

methyl (2R,3R,3aR,5S,6aR)-2-(benzoyloxymethyl)-3,5-dihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate (PubChem CID 132601591) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is methyl (2R,3R,3aR,5S,6aR)-2-(benzoyloxymethyl)-3,5-dihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,3aR,5S,6aR)-2-(benzoyloxymethyl)-3,5-dihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
PubChem CID132601591
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Namemethyl (2R,3R,3aR,5S,6aR)-2-(benzoyloxymethyl)-3,5-dihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H]2O1
InChIInChI=1S/C16H18O8/c1-21-15(19)16(20)7-10-13(24-16)12(17)11(23-10)8-22-14(18)9-5-3-2-4-6-9/h2-6,10-13,17,20H,7-8H2,1H3/t10-,11-,12-,13+,16+/m1/s1
InChIKeyADSRGUFDIOAAEM-MXOJCPGVSA-N
XLogP-0.38
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2R,3R,3aR,5S,6aR)-2-(benzoyloxymethyl)-3,5-dihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate with MolForge

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Related Compounds

butyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate
CID 57333160
[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 58696773
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 18664236
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
CID 70844005
[(4aS,6S,7R,7aR)-7-benzoyloxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl benzoate
CID 1051146
[(2R,3R,4R,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995736
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11113900
[(2R,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 67119982
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate
CID 56619465
[(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate
CID 130233330

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,3aR,5S,6aR)-2-(benzoyloxymethyl)-3,5-dihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate?
The IUPAC name of methyl (2R,3R,3aR,5S,6aR)-2-(benzoyloxymethyl)-3,5-dihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate (CID 132601591) is methyl (2R,3R,3aR,5S,6aR)-2-(benzoyloxymethyl)-3,5-dihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate.
What is the SMILES notation for methyl (2R,3R,3aR,5S,6aR)-2-(benzoyloxymethyl)-3,5-dihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate?
The canonical SMILES for methyl (2R,3R,3aR,5S,6aR)-2-(benzoyloxymethyl)-3,5-dihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate is COC(=O)[C@]1(O)C[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H]2O1.
What is the InChIKey of methyl (2R,3R,3aR,5S,6aR)-2-(benzoyloxymethyl)-3,5-dihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate?
The InChIKey is ADSRGUFDIOAAEM-MXOJCPGVSA-N. The full InChI is InChI=1S/C16H18O8/c1-21-15(19)16(20)7-10-13(24-16)12(17)11(23-10)8-22-14(18)9-5-3-2-4-6-9/h2-6,10-13,17,20H,7-8H2,1H3/t10-,11-,12-,13+,16+/m1/s1.
What are the key properties of methyl (2R,3R,3aR,5S,6aR)-2-(benzoyloxymethyl)-3,5-dihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate?
methyl (2R,3R,3aR,5S,6aR)-2-(benzoyloxymethyl)-3,5-dihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate has a molecular weight of 338.31 g/mol, XLogP of -0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,3aR,5S,6aR)-2-(benzoyloxymethyl)-3,5-dihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate is sourced from PubChem (CID 132601591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).