[(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate

C15H18O6 — CID 69025684

IUPAC[(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
SMILESCO[C@@H]1O[C@H]2[C@H](OC[C@H]2OC(=O)c2ccccc2)[C@H]1OC
InChIInChI=1S/C15H18O6/c1-17-13-12-11(21-15(13)18-2)10(8-19-12)20-14(16)9-6-4-3-5-7-9/h3-7,10-13,15H,8H2,1-2H3/t10-,11-,12+,13-,15-/m1/s1
InChIKeyYVMPMVOPGLLOQR-ZHZXCYKASA-N
MW294.30 g/mol
LogP1.00
Rot. Bonds4

About [(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate

[(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate (PubChem CID 69025684) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is [(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
PubChem CID69025684
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name[(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
SMILESCO[C@@H]1O[C@H]2[C@H](OC[C@H]2OC(=O)c2ccccc2)[C@H]1OC
InChIInChI=1S/C15H18O6/c1-17-13-12-11(21-15(13)18-2)10(8-19-12)20-14(16)9-6-4-3-5-7-9/h3-7,10-13,15H,8H2,1-2H3/t10-,11-,12+,13-,15-/m1/s1
InChIKeyYVMPMVOPGLLOQR-ZHZXCYKASA-N
XLogP1.00
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate with MolForge

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Related Compounds

[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
[(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate
CID 102458438
[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
CID 163022337
[(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 134427493
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094517
[(3R,3aR,6S,6aS)-6-benzoyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate
CID 139086096
[(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 139195325
[(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926193

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate?
The IUPAC name of [(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate (CID 69025684) is [(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate.
What is the SMILES notation for [(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate?
The canonical SMILES for [(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate is CO[C@@H]1O[C@H]2[C@H](OC[C@H]2OC(=O)c2ccccc2)[C@H]1OC.
What is the InChIKey of [(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate?
The InChIKey is YVMPMVOPGLLOQR-ZHZXCYKASA-N. The full InChI is InChI=1S/C15H18O6/c1-17-13-12-11(21-15(13)18-2)10(8-19-12)20-14(16)9-6-4-3-5-7-9/h3-7,10-13,15H,8H2,1-2H3/t10-,11-,12+,13-,15-/m1/s1.
What are the key properties of [(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate?
[(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate has a molecular weight of 294.30 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate is sourced from PubChem (CID 69025684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).