methyl (1R,2R,5R)-2-[(3aR,7aR)-7,7-dimethyl-1-oxo-4,5,6,7a-tetrahydro-3H-2-benzofuran-3a-yl]-5-(1-ethoxy-1-oxopropan-2-yl)cyclohexane-1-carboxylate

C23H36O6 — CID 101079488

IUPACmethyl (1R,2R,5R)-2-[(3aR,7aR)-7,7-dimethyl-1-oxo-4,5,6,7a-tetrahydro-3H-2-benzofuran-3a-yl]-5-(1-ethoxy-1-oxopropan-2-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C(C)[C@@H]1CC[C@@H]([C@]23CCCC(C)(C)[C@H]2C(=O)OC3)[C@H](C(=O)OC)C1
InChIInChI=1S/C23H36O6/c1-6-28-19(24)14(2)15-8-9-17(16(12-15)20(25)27-5)23-11-7-10-22(3,4)18(23)21(26)29-13-23/h14-18H,6-13H2,1-5H3/t14?,15-,16-,17-,18-,23-/m1/s1
InChIKeyNEVBWZLRLOZYGB-MYTOTREMSA-N
MW408.54 g/mol
LogP3.76
Rot. Bonds5

About methyl (1R,2R,5R)-2-[(3aR,7aR)-7,7-dimethyl-1-oxo-4,5,6,7a-tetrahydro-3H-2-benzofuran-3a-yl]-5-(1-ethoxy-1-oxopropan-2-yl)cyclohexane-1-carboxylate

methyl (1R,2R,5R)-2-[(3aR,7aR)-7,7-dimethyl-1-oxo-4,5,6,7a-tetrahydro-3H-2-benzofuran-3a-yl]-5-(1-ethoxy-1-oxopropan-2-yl)cyclohexane-1-carboxylate (PubChem CID 101079488) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is methyl (1R,2R,5R)-2-[(3aR,7aR)-7,7-dimethyl-1-oxo-4,5,6,7a-tetrahydro-3H-2-benzofuran-3a-yl]-5-(1-ethoxy-1-oxopropan-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R)-2-[(3aR,7aR)-7,7-dimethyl-1-oxo-4,5,6,7a-tetrahydro-3H-2-benzofuran-3a-yl]-5-(1-ethoxy-1-oxopropan-2-yl)cyclohexane-1-carboxylate
PubChem CID101079488
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Namemethyl (1R,2R,5R)-2-[(3aR,7aR)-7,7-dimethyl-1-oxo-4,5,6,7a-tetrahydro-3H-2-benzofuran-3a-yl]-5-(1-ethoxy-1-oxopropan-2-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C(C)[C@@H]1CC[C@@H]([C@]23CCCC(C)(C)[C@H]2C(=O)OC3)[C@H](C(=O)OC)C1
InChIInChI=1S/C23H36O6/c1-6-28-19(24)14(2)15-8-9-17(16(12-15)20(25)27-5)23-11-7-10-22(3,4)18(23)21(26)29-13-23/h14-18H,6-13H2,1-5H3/t14?,15-,16-,17-,18-,23-/m1/s1
InChIKeyNEVBWZLRLOZYGB-MYTOTREMSA-N
XLogP3.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (1R,2R,5R)-2-[(3aR,7aR)-7,7-dimethyl-1-oxo-4,5,6,7a-tetrahydro-3H-2-benzofuran-3a-yl]-5-(1-ethoxy-1-oxopropan-2-yl)cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R)-2-[(3aR,7aR)-7,7-dimethyl-1-oxo-4,5,6,7a-tetrahydro-3H-2-benzofuran-3a-yl]-5-(1-ethoxy-1-oxopropan-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2R,5R)-2-[(3aR,7aR)-7,7-dimethyl-1-oxo-4,5,6,7a-tetrahydro-3H-2-benzofuran-3a-yl]-5-(1-ethoxy-1-oxopropan-2-yl)cyclohexane-1-carboxylate (CID 101079488) is methyl (1R,2R,5R)-2-[(3aR,7aR)-7,7-dimethyl-1-oxo-4,5,6,7a-tetrahydro-3H-2-benzofuran-3a-yl]-5-(1-ethoxy-1-oxopropan-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,5R)-2-[(3aR,7aR)-7,7-dimethyl-1-oxo-4,5,6,7a-tetrahydro-3H-2-benzofuran-3a-yl]-5-(1-ethoxy-1-oxopropan-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,5R)-2-[(3aR,7aR)-7,7-dimethyl-1-oxo-4,5,6,7a-tetrahydro-3H-2-benzofuran-3a-yl]-5-(1-ethoxy-1-oxopropan-2-yl)cyclohexane-1-carboxylate is CCOC(=O)C(C)[C@@H]1CC[C@@H]([C@]23CCCC(C)(C)[C@H]2C(=O)OC3)[C@H](C(=O)OC)C1.
What is the InChIKey of methyl (1R,2R,5R)-2-[(3aR,7aR)-7,7-dimethyl-1-oxo-4,5,6,7a-tetrahydro-3H-2-benzofuran-3a-yl]-5-(1-ethoxy-1-oxopropan-2-yl)cyclohexane-1-carboxylate?
The InChIKey is NEVBWZLRLOZYGB-MYTOTREMSA-N. The full InChI is InChI=1S/C23H36O6/c1-6-28-19(24)14(2)15-8-9-17(16(12-15)20(25)27-5)23-11-7-10-22(3,4)18(23)21(26)29-13-23/h14-18H,6-13H2,1-5H3/t14?,15-,16-,17-,18-,23-/m1/s1.
What are the key properties of methyl (1R,2R,5R)-2-[(3aR,7aR)-7,7-dimethyl-1-oxo-4,5,6,7a-tetrahydro-3H-2-benzofuran-3a-yl]-5-(1-ethoxy-1-oxopropan-2-yl)cyclohexane-1-carboxylate?
methyl (1R,2R,5R)-2-[(3aR,7aR)-7,7-dimethyl-1-oxo-4,5,6,7a-tetrahydro-3H-2-benzofuran-3a-yl]-5-(1-ethoxy-1-oxopropan-2-yl)cyclohexane-1-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5R)-2-[(3aR,7aR)-7,7-dimethyl-1-oxo-4,5,6,7a-tetrahydro-3H-2-benzofuran-3a-yl]-5-(1-ethoxy-1-oxopropan-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 101079488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).