[(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] benzoate

C17H16O7 — CID 25026150

IUPAC[(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] benzoate
SMILESC[C@]1(O)[C@@H](OC(=O)c2ccccc2)[C@H]2OC(=O)C3=COC(O)[C@H]1[C@@H]32
InChIInChI=1S/C17H16O7/c1-17(21)11-10-9(7-22-16(11)20)15(19)23-12(10)13(17)24-14(18)8-5-3-2-4-6-8/h2-7,10-13,16,20-21H,1H3/t10-,11-,12+,13+,16?,17-/m1/s1
InChIKeySOKURYHBAZNKLQ-JOLPSSOESA-N
MW332.31 g/mol
LogP0.37
Rot. Bonds2

About [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] benzoate

[(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] benzoate (PubChem CID 25026150) has the molecular formula C17H16O7 and a molecular weight of 332.31 g/mol. Its IUPAC name is [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] benzoate.

Molecular Properties

Compound Name[(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] benzoate
PubChem CID25026150
Molecular FormulaC17H16O7
Molecular Weight332.31 g/mol
Exact Mass332.09
IUPAC Name[(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] benzoate
SMILESC[C@]1(O)[C@@H](OC(=O)c2ccccc2)[C@H]2OC(=O)C3=COC(O)[C@H]1[C@@H]32
InChIInChI=1S/C17H16O7/c1-17(21)11-10-9(7-22-16(11)20)15(19)23-12(10)13(17)24-14(18)8-5-3-2-4-6-8/h2-7,10-13,16,20-21H,1H3/t10-,11-,12+,13+,16?,17-/m1/s1
InChIKeySOKURYHBAZNKLQ-JOLPSSOESA-N
XLogP0.37
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] benzoate with MolForge

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Related Compounds

[(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] 4-bromobenzoate
CID 59869197
[(3aR,4S,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] benzoate
CID 11173791
[(2R,3R,4R,5R)-3-benzoyloxy-4,5-dihydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 141094005
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184890
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1S,2S,4S,5S,6S,7R,8S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
CID 162926802
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate
CID 156587407
[(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate
CID 14727490
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
methyl (4aS,5S,6S,7R,7aS)-1,5,7-trihydroxy-7-methyl-6-(2,4,6-tribromobenzoyl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 59869287

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] benzoate?
The IUPAC name of [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] benzoate (CID 25026150) is [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] benzoate.
What is the SMILES notation for [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] benzoate?
The canonical SMILES for [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] benzoate is C[C@]1(O)[C@@H](OC(=O)c2ccccc2)[C@H]2OC(=O)C3=COC(O)[C@H]1[C@@H]32.
What is the InChIKey of [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] benzoate?
The InChIKey is SOKURYHBAZNKLQ-JOLPSSOESA-N. The full InChI is InChI=1S/C17H16O7/c1-17(21)11-10-9(7-22-16(11)20)15(19)23-12(10)13(17)24-14(18)8-5-3-2-4-6-8/h2-7,10-13,16,20-21H,1H3/t10-,11-,12+,13+,16?,17-/m1/s1.
What are the key properties of [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] benzoate?
[(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] benzoate has a molecular weight of 332.31 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,7S,11S)-6,8-dihydroxy-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] benzoate is sourced from PubChem (CID 25026150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).