benzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate

C18H20O5 — CID 130351734

IUPACbenzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate
SMILESC[C@@H]1[C@@H]2O[C@@H]2[C@H]2C(=O)O[C@H](C)[C@H]2[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H20O5/c1-9-12(17(19)21-8-11-6-4-3-5-7-11)13-10(2)22-18(20)14(13)16-15(9)23-16/h3-7,9-10,12-16H,8H2,1-2H3/t9-,10+,12-,13-,14-,15-,16+/m0/s1
InChIKeyKRIMIRRFKYFBGN-UQBCCFSISA-N
MW316.35 g/mol
LogP1.94
Rot. Bonds3

About benzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate

benzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate (PubChem CID 130351734) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is benzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate
PubChem CID130351734
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Namebenzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate
SMILESC[C@@H]1[C@@H]2O[C@@H]2[C@H]2C(=O)O[C@H](C)[C@H]2[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H20O5/c1-9-12(17(19)21-8-11-6-4-3-5-7-11)13-10(2)22-18(20)14(13)16-15(9)23-16/h3-7,9-10,12-16H,8H2,1-2H3/t9-,10+,12-,13-,14-,15-,16+/m0/s1
InChIKeyKRIMIRRFKYFBGN-UQBCCFSISA-N
XLogP1.94
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze benzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate with MolForge

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Related Compounds

methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate
CID 14362764
benzyl 3-(6-acetyloxy-3,5-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl)propanoate
CID 123417748
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
benzyl (1R,3aS,8aS,9S,9aR)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carboxylate
CID 23630806
dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 23520450
benzyl 3-acetyl-4,5-dimethylpyrrolidine-2-carboxylate
CID 175220855
benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate
CID 134979924
methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate
CID 14055711
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 18352599

Frequently Asked Questions

What is the IUPAC name of benzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate?
The IUPAC name of benzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate (CID 130351734) is benzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate.
What is the SMILES notation for benzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate?
The canonical SMILES for benzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate is C[C@@H]1[C@@H]2O[C@@H]2[C@H]2C(=O)O[C@H](C)[C@H]2[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate?
The InChIKey is KRIMIRRFKYFBGN-UQBCCFSISA-N. The full InChI is InChI=1S/C18H20O5/c1-9-12(17(19)21-8-11-6-4-3-5-7-11)13-10(2)22-18(20)14(13)16-15(9)23-16/h3-7,9-10,12-16H,8H2,1-2H3/t9-,10+,12-,13-,14-,15-,16+/m0/s1.
What are the key properties of benzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate?
benzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate is sourced from PubChem (CID 130351734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).