[(3aS,4aR,7S,7aR,8aR)-2,2,3a-trimethyl-6-oxo-4,4a,7,7a,8,8a-hexahydro-[1,3]dioxolo[4,5-f][1]benzofuran-7-yl]methyl benzoate

C20H24O6 — CID 11057503

IUPAC[(3aS,4aR,7S,7aR,8aR)-2,2,3a-trimethyl-6-oxo-4,4a,7,7a,8,8a-hexahydro-[1,3]dioxolo[4,5-f][1]benzofuran-7-yl]methyl benzoate
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H](C[C@]2(C)O1)OC(=O)[C@@H]3COC(=O)c1ccccc1
InChIInChI=1S/C20H24O6/c1-19(2)25-16-9-13-14(11-23-17(21)12-7-5-4-6-8-12)18(22)24-15(13)10-20(16,3)26-19/h4-8,13-16H,9-11H2,1-3H3/t13-,14-,15-,16-,20+/m1/s1
InChIKeyHWPSXEGRGAJYKR-MQVHAOHTSA-N
MW360.41 g/mol
LogP2.71
Rot. Bonds3

About [(3aS,4aR,7S,7aR,8aR)-2,2,3a-trimethyl-6-oxo-4,4a,7,7a,8,8a-hexahydro-[1,3]dioxolo[4,5-f][1]benzofuran-7-yl]methyl benzoate

[(3aS,4aR,7S,7aR,8aR)-2,2,3a-trimethyl-6-oxo-4,4a,7,7a,8,8a-hexahydro-[1,3]dioxolo[4,5-f][1]benzofuran-7-yl]methyl benzoate (PubChem CID 11057503) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is [(3aS,4aR,7S,7aR,8aR)-2,2,3a-trimethyl-6-oxo-4,4a,7,7a,8,8a-hexahydro-[1,3]dioxolo[4,5-f][1]benzofuran-7-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aS,4aR,7S,7aR,8aR)-2,2,3a-trimethyl-6-oxo-4,4a,7,7a,8,8a-hexahydro-[1,3]dioxolo[4,5-f][1]benzofuran-7-yl]methyl benzoate
PubChem CID11057503
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name[(3aS,4aR,7S,7aR,8aR)-2,2,3a-trimethyl-6-oxo-4,4a,7,7a,8,8a-hexahydro-[1,3]dioxolo[4,5-f][1]benzofuran-7-yl]methyl benzoate
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H](C[C@]2(C)O1)OC(=O)[C@@H]3COC(=O)c1ccccc1
InChIInChI=1S/C20H24O6/c1-19(2)25-16-9-13-14(11-23-17(21)12-7-5-4-6-8-12)18(22)24-15(13)10-20(16,3)26-19/h4-8,13-16H,9-11H2,1-3H3/t13-,14-,15-,16-,20+/m1/s1
InChIKeyHWPSXEGRGAJYKR-MQVHAOHTSA-N
XLogP2.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,4aR,7S,7aR,8aR)-2,2,3a-trimethyl-6-oxo-4,4a,7,7a,8,8a-hexahydro-[1,3]dioxolo[4,5-f][1]benzofuran-7-yl]methyl benzoate with MolForge

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Related Compounds

[(3aS,6R,6aS)-6-(difluoromethyl)-2,2,3a-trimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 129150140
[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate
CID 10859362
(2,2-dimethyl-4-oxocyclobutyl)methyl benzoate
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[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate
CID 102356845
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869
(8-ethyl-5-hydroxy-8-methyl-9-tricyclo[4.2.1.02,4]nonanyl)methyl benzoate
CID 123850252
[(2R)-3-benzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate
CID 89490373
[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10823698
[(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
2-benzoyloxyethyl (1R,3S,6S)-3,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 40543654

Frequently Asked Questions

What is the IUPAC name of [(3aS,4aR,7S,7aR,8aR)-2,2,3a-trimethyl-6-oxo-4,4a,7,7a,8,8a-hexahydro-[1,3]dioxolo[4,5-f][1]benzofuran-7-yl]methyl benzoate?
The IUPAC name of [(3aS,4aR,7S,7aR,8aR)-2,2,3a-trimethyl-6-oxo-4,4a,7,7a,8,8a-hexahydro-[1,3]dioxolo[4,5-f][1]benzofuran-7-yl]methyl benzoate (CID 11057503) is [(3aS,4aR,7S,7aR,8aR)-2,2,3a-trimethyl-6-oxo-4,4a,7,7a,8,8a-hexahydro-[1,3]dioxolo[4,5-f][1]benzofuran-7-yl]methyl benzoate.
What is the SMILES notation for [(3aS,4aR,7S,7aR,8aR)-2,2,3a-trimethyl-6-oxo-4,4a,7,7a,8,8a-hexahydro-[1,3]dioxolo[4,5-f][1]benzofuran-7-yl]methyl benzoate?
The canonical SMILES for [(3aS,4aR,7S,7aR,8aR)-2,2,3a-trimethyl-6-oxo-4,4a,7,7a,8,8a-hexahydro-[1,3]dioxolo[4,5-f][1]benzofuran-7-yl]methyl benzoate is CC1(C)O[C@@H]2C[C@H]3[C@@H](C[C@]2(C)O1)OC(=O)[C@@H]3COC(=O)c1ccccc1.
What is the InChIKey of [(3aS,4aR,7S,7aR,8aR)-2,2,3a-trimethyl-6-oxo-4,4a,7,7a,8,8a-hexahydro-[1,3]dioxolo[4,5-f][1]benzofuran-7-yl]methyl benzoate?
The InChIKey is HWPSXEGRGAJYKR-MQVHAOHTSA-N. The full InChI is InChI=1S/C20H24O6/c1-19(2)25-16-9-13-14(11-23-17(21)12-7-5-4-6-8-12)18(22)24-15(13)10-20(16,3)26-19/h4-8,13-16H,9-11H2,1-3H3/t13-,14-,15-,16-,20+/m1/s1.
What are the key properties of [(3aS,4aR,7S,7aR,8aR)-2,2,3a-trimethyl-6-oxo-4,4a,7,7a,8,8a-hexahydro-[1,3]dioxolo[4,5-f][1]benzofuran-7-yl]methyl benzoate?
[(3aS,4aR,7S,7aR,8aR)-2,2,3a-trimethyl-6-oxo-4,4a,7,7a,8,8a-hexahydro-[1,3]dioxolo[4,5-f][1]benzofuran-7-yl]methyl benzoate has a molecular weight of 360.41 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4aR,7S,7aR,8aR)-2,2,3a-trimethyl-6-oxo-4,4a,7,7a,8,8a-hexahydro-[1,3]dioxolo[4,5-f][1]benzofuran-7-yl]methyl benzoate is sourced from PubChem (CID 11057503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).