methyl 3-cyclopropyl-3-[4-hydroxy-4'-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]-2-methylpropanoate

C27H39NO6 — CID 146225078

About methyl 3-cyclopropyl-3-[4-hydroxy-4'-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]-2-methylpropanoate

methyl 3-cyclopropyl-3-[4-hydroxy-4'-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]-2-methylpropanoate (PubChem CID 146225078) has the molecular formula C27H39NO6 and a molecular weight of 473.61 g/mol. Its IUPAC name is methyl 3-cyclopropyl-3-[4-hydroxy-4'-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 3-cyclopropyl-3-[4-hydroxy-4'-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]-2-methylpropanoate
• PubChem CID: 146225078
• Molecular Formula: C27H39NO6
• Molecular Weight: 473.61 g/mol
• Exact Mass: 473.28
• IUPAC Name: methyl 3-cyclopropyl-3-[4-hydroxy-4'-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]-2-methylpropanoate
• SMILES: COC(=O)C(C)C(c1ccc2c(c1)OC1(CCC(NC(=O)OC(C)(C)C)CC1)CC2O)C1CC1
• InChI: InChI=1S/C27H39NO6/c1-16(24(30)32-5)23(17-6-7-17)18-8-9-20-21(29)15-27(33-22(20)14-18)12-10-19(11-13-27)28-25(31)34-26(2,3)4/h8-9,14,16-17,19,21,23,29H,6-7,10-13,15H2,1-5H3,(H,28,31)
• InChIKey: PHDCNPQQJUXGEN-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-3-[4-hydroxy-4'-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]-2-methylpropanoate?

The IUPAC name of methyl 3-cyclopropyl-3-[4-hydroxy-4'-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]-2-methylpropanoate (CID 146225078) is methyl 3-cyclopropyl-3-[4-hydroxy-4'-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]-2-methylpropanoate.

What is the SMILES notation for methyl 3-cyclopropyl-3-[4-hydroxy-4'-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]-2-methylpropanoate?

The canonical SMILES for methyl 3-cyclopropyl-3-[4-hydroxy-4'-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]-2-methylpropanoate is COC(=O)C(C)C(c1ccc2c(c1)OC1(CCC(NC(=O)OC(C)(C)C)CC1)CC2O)C1CC1.

What is the InChIKey of methyl 3-cyclopropyl-3-[4-hydroxy-4'-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]-2-methylpropanoate?

The InChIKey is PHDCNPQQJUXGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO6/c1-16(24(30)32-5)23(17-6-7-17)18-8-9-20-21(29)15-27(33-22(20)14-18)12-10-19(11-13-27)28-25(31)34-26(2,3)4/h8-9,14,16-17,19,21,23,29H,6-7,10-13,15H2,1-5H3,(H,28,31).

What are the key properties of methyl 3-cyclopropyl-3-[4-hydroxy-4'-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]-2-methylpropanoate?

methyl 3-cyclopropyl-3-[4-hydroxy-4'-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]-2-methylpropanoate has a molecular weight of 473.61 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-cyclopropyl-3-[4-hydroxy-4'-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]-2-methylpropanoate is sourced from PubChem (CID 146225078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).