[(2S,3S,4aS,8aR)-2-(2-methoxy-2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] benzoate

C18H22O6 — CID 10688136

IUPAC[(2S,3S,4aS,8aR)-2-(2-methoxy-2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] benzoate
SMILESCOC(=O)C[C@@H]1O[C@@H]2CCCO[C@H]2C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C18H22O6/c1-21-17(19)11-16-15(10-14-13(23-16)8-5-9-22-14)24-18(20)12-6-3-2-4-7-12/h2-4,6-7,13-16H,5,8-11H2,1H3/t13-,14+,15+,16+/m1/s1
InChIKeyYHMJSZRBMJKPKY-UGUYLWEFSA-N
MW334.37 g/mol
LogP2.11
Rot. Bonds4

About [(2S,3S,4aS,8aR)-2-(2-methoxy-2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] benzoate

[(2S,3S,4aS,8aR)-2-(2-methoxy-2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] benzoate (PubChem CID 10688136) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is [(2S,3S,4aS,8aR)-2-(2-methoxy-2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4aS,8aR)-2-(2-methoxy-2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] benzoate
PubChem CID10688136
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name[(2S,3S,4aS,8aR)-2-(2-methoxy-2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] benzoate
SMILESCOC(=O)C[C@@H]1O[C@@H]2CCCO[C@H]2C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C18H22O6/c1-21-17(19)11-16-15(10-14-13(23-16)8-5-9-22-14)24-18(20)12-6-3-2-4-7-12/h2-4,6-7,13-16H,5,8-11H2,1H3/t13-,14+,15+,16+/m1/s1
InChIKeyYHMJSZRBMJKPKY-UGUYLWEFSA-N
XLogP2.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,3S,4aS,8aR)-2-(2-methoxy-2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4aR,8aR)-2-(2-methoxy-2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] benzoate
CID 10688135
[(2S,3R)-2-phenacyloxan-3-yl] acetate
CID 101372581
[(2S,3S,5R,6S)-5-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate
CID 169443181
[(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] benzoate
CID 10728231
[(1R,6S,7R,9S)-9-methyl-2,5,8-trioxabicyclo[5.2.1]decan-6-yl] benzoate
CID 100967157
[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 71776144
[(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
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14412037
[(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate
CID 10742183
[(2R,4S,5R,8S)-8-[(1S)-1-bromopropyl]-5-hydroxy-2-methyloxocan-4-yl] benzoate
CID 56959018
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4aS,8aR)-2-(2-methoxy-2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] benzoate?
The IUPAC name of [(2S,3S,4aS,8aR)-2-(2-methoxy-2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] benzoate (CID 10688136) is [(2S,3S,4aS,8aR)-2-(2-methoxy-2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4aS,8aR)-2-(2-methoxy-2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4aS,8aR)-2-(2-methoxy-2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] benzoate is COC(=O)C[C@@H]1O[C@@H]2CCCO[C@H]2C[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4aS,8aR)-2-(2-methoxy-2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] benzoate?
The InChIKey is YHMJSZRBMJKPKY-UGUYLWEFSA-N. The full InChI is InChI=1S/C18H22O6/c1-21-17(19)11-16-15(10-14-13(23-16)8-5-9-22-14)24-18(20)12-6-3-2-4-7-12/h2-4,6-7,13-16H,5,8-11H2,1H3/t13-,14+,15+,16+/m1/s1.
What are the key properties of [(2S,3S,4aS,8aR)-2-(2-methoxy-2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] benzoate?
[(2S,3S,4aS,8aR)-2-(2-methoxy-2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] benzoate has a molecular weight of 334.37 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4aS,8aR)-2-(2-methoxy-2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] benzoate is sourced from PubChem (CID 10688136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).