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

C19H23BrNO6- — CID 86657455

IUPAC6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate
SMILESCC(C)(C)OC(=O)NC1(C(=O)[O-])CC2(CCCOC2)Oc2ccc(Br)cc21
InChIInChI=1S/C19H24BrNO6/c1-17(2,3)27-16(24)21-19(15(22)23)10-18(7-4-8-25-11-18)26-14-6-5-12(20)9-13(14)19/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,21,24)(H,22,23)/p-1
InChIKeyPOTGAVXNDVMRFR-UHFFFAOYSA-M
MW441.30 g/mol
LogP2.25
Rot. Bonds2

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

6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate (PubChem CID 86657455) has the molecular formula C19H23BrNO6- and a molecular weight of 441.30 g/mol. Its IUPAC name is 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate.

Molecular Properties

Compound Name6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate
PubChem CID86657455
Molecular FormulaC19H23BrNO6-
Molecular Weight441.30 g/mol
Exact Mass440.07
IUPAC Name6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate
SMILESCC(C)(C)OC(=O)NC1(C(=O)[O-])CC2(CCCOC2)Oc2ccc(Br)cc21
InChIInChI=1S/C19H24BrNO6/c1-17(2,3)27-16(24)21-19(15(22)23)10-18(7-4-8-25-11-18)26-14-6-5-12(20)9-13(14)19/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,21,24)(H,22,23)/p-1
InChIKeyPOTGAVXNDVMRFR-UHFFFAOYSA-M
XLogP2.25
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate?
The IUPAC name of 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate (CID 86657455) is 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate.
What is the SMILES notation for 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate?
The canonical SMILES for 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate is CC(C)(C)OC(=O)NC1(C(=O)[O-])CC2(CCCOC2)Oc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate?
The InChIKey is POTGAVXNDVMRFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24BrNO6/c1-17(2,3)27-16(24)21-19(15(22)23)10-18(7-4-8-25-11-18)26-14-6-5-12(20)9-13(14)19/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,21,24)(H,22,23)/p-1.
What are the key properties of 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate?
6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate has a molecular weight of 441.30 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylate is sourced from PubChem (CID 86657455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).