methyl 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate

C20H26BrNO6 — CID 67385331

IUPACmethyl 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CC2(CCCOC2)Oc2ccc(Br)cc21
InChIInChI=1S/C20H26BrNO6/c1-18(2,3)28-17(24)22-20(16(23)25-4)11-19(8-5-9-26-12-19)27-15-7-6-13(21)10-14(15)20/h6-7,10H,5,8-9,11-12H2,1-4H3,(H,22,24)
InChIKeyYOZCVONFSBBIKD-UHFFFAOYSA-N
MW456.33 g/mol
LogP3.67
Rot. Bonds2

About methyl 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate

methyl 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate (PubChem CID 67385331) has the molecular formula C20H26BrNO6 and a molecular weight of 456.33 g/mol. Its IUPAC name is methyl 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate
PubChem CID67385331
Molecular FormulaC20H26BrNO6
Molecular Weight456.33 g/mol
Exact Mass455.09
IUPAC Namemethyl 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CC2(CCCOC2)Oc2ccc(Br)cc21
InChIInChI=1S/C20H26BrNO6/c1-18(2,3)28-17(24)22-20(16(23)25-4)11-19(8-5-9-26-12-19)27-15-7-6-13(21)10-14(15)20/h6-7,10H,5,8-9,11-12H2,1-4H3,(H,22,24)
InChIKeyYOZCVONFSBBIKD-UHFFFAOYSA-N
XLogP3.67
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate?
The IUPAC name of methyl 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate (CID 67385331) is methyl 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate.
What is the SMILES notation for methyl 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate?
The canonical SMILES for methyl 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CC2(CCCOC2)Oc2ccc(Br)cc21.
What is the InChIKey of methyl 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate?
The InChIKey is YOZCVONFSBBIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO6/c1-18(2,3)28-17(24)22-20(16(23)25-4)11-19(8-5-9-26-12-19)27-15-7-6-13(21)10-14(15)20/h6-7,10H,5,8-9,11-12H2,1-4H3,(H,22,24).
What are the key properties of methyl 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate?
methyl 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate has a molecular weight of 456.33 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate is sourced from PubChem (CID 67385331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).