[(3aS,4R,6R,7S,7aS)-6-hydroxy-4-(methoxymethyl)-6-methyl-3-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] acetate

C13H20O6 — CID 10880240

IUPAC[(3aS,4R,6R,7S,7aS)-6-hydroxy-4-(methoxymethyl)-6-methyl-3-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] acetate
SMILESCOC[C@@H]1C[C@@](C)(O)[C@@H](OC(C)=O)[C@H]2OCC(=O)[C@@H]12
InChIInChI=1S/C13H20O6/c1-7(14)19-12-11-10(9(15)6-18-11)8(5-17-3)4-13(12,2)16/h8,10-12,16H,4-6H2,1-3H3/t8-,10+,11-,12-,13+/m0/s1
InChIKeyADCGSRGGMUPUCK-XZDSOIIUSA-N
MW272.30 g/mol
LogP-0.08
Rot. Bonds3

About [(3aS,4R,6R,7S,7aS)-6-hydroxy-4-(methoxymethyl)-6-methyl-3-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] acetate

[(3aS,4R,6R,7S,7aS)-6-hydroxy-4-(methoxymethyl)-6-methyl-3-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] acetate (PubChem CID 10880240) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is [(3aS,4R,6R,7S,7aS)-6-hydroxy-4-(methoxymethyl)-6-methyl-3-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,6R,7S,7aS)-6-hydroxy-4-(methoxymethyl)-6-methyl-3-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] acetate
PubChem CID10880240
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name[(3aS,4R,6R,7S,7aS)-6-hydroxy-4-(methoxymethyl)-6-methyl-3-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] acetate
SMILESCOC[C@@H]1C[C@@](C)(O)[C@@H](OC(C)=O)[C@H]2OCC(=O)[C@@H]12
InChIInChI=1S/C13H20O6/c1-7(14)19-12-11-10(9(15)6-18-11)8(5-17-3)4-13(12,2)16/h8,10-12,16H,4-6H2,1-3H3/t8-,10+,11-,12-,13+/m0/s1
InChIKeyADCGSRGGMUPUCK-XZDSOIIUSA-N
XLogP-0.08
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aS,4R,6R,7S,7aS)-6-hydroxy-4-(methoxymethyl)-6-methyl-3-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] acetate with MolForge

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Related Compounds

[(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
CID 11015858
[(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 11135334
[(2S,3R,4R,5R,8R,11S,15S)-15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
CID 44566458
Briarellin N
CID 44584530
Briarellin P
CID 44584532
[(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
CID 11101958
3-[(1S,3S,4R,5R,8R,9R,12S,13S)-5-butanoyloxy-5,9,12-trimethyl-10-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-12-yl]propanoic acid
CID 16099435
(3R,3aS,6R,6aS,9S,10R,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one
CID 21593295
Acremine Q
CID 72191330
Lactinolide
CID 14336593
3-[(4R,5R,9R,12S,13S)-5-butanoyloxy-5,9,12-trimethyl-10-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-12-yl]propanoic acid
CID 44566423
methyl (1R,2S,3S,5S,7R,8S)-7-acetyl-2,3-dihydroxy-8-methyl-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 76332014

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,7S,7aS)-6-hydroxy-4-(methoxymethyl)-6-methyl-3-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] acetate?
The IUPAC name of [(3aS,4R,6R,7S,7aS)-6-hydroxy-4-(methoxymethyl)-6-methyl-3-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] acetate (CID 10880240) is [(3aS,4R,6R,7S,7aS)-6-hydroxy-4-(methoxymethyl)-6-methyl-3-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] acetate.
What is the SMILES notation for [(3aS,4R,6R,7S,7aS)-6-hydroxy-4-(methoxymethyl)-6-methyl-3-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] acetate?
The canonical SMILES for [(3aS,4R,6R,7S,7aS)-6-hydroxy-4-(methoxymethyl)-6-methyl-3-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] acetate is COC[C@@H]1C[C@@](C)(O)[C@@H](OC(C)=O)[C@H]2OCC(=O)[C@@H]12.
What is the InChIKey of [(3aS,4R,6R,7S,7aS)-6-hydroxy-4-(methoxymethyl)-6-methyl-3-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] acetate?
The InChIKey is ADCGSRGGMUPUCK-XZDSOIIUSA-N. The full InChI is InChI=1S/C13H20O6/c1-7(14)19-12-11-10(9(15)6-18-11)8(5-17-3)4-13(12,2)16/h8,10-12,16H,4-6H2,1-3H3/t8-,10+,11-,12-,13+/m0/s1.
What are the key properties of [(3aS,4R,6R,7S,7aS)-6-hydroxy-4-(methoxymethyl)-6-methyl-3-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] acetate?
[(3aS,4R,6R,7S,7aS)-6-hydroxy-4-(methoxymethyl)-6-methyl-3-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] acetate has a molecular weight of 272.30 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,7S,7aS)-6-hydroxy-4-(methoxymethyl)-6-methyl-3-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] acetate is sourced from PubChem (CID 10880240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).