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

C19H24BrNO6 — CID 67385827

IUPAC6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylic acid
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)
InChIKeyPOTGAVXNDVMRFR-UHFFFAOYSA-N
MW442.31 g/mol
LogP3.59
Rot. Bonds2

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

6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylic acid (PubChem CID 67385827) has the molecular formula C19H24BrNO6 and a molecular weight of 442.31 g/mol. Its IUPAC name is 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylic acid
PubChem CID67385827
Molecular FormulaC19H24BrNO6
Molecular Weight442.31 g/mol
Exact Mass441.08
IUPAC Name6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylic acid
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)
InChIKeyPOTGAVXNDVMRFR-UHFFFAOYSA-N
XLogP3.59
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-carboxylic acid?
The IUPAC name of 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylic acid (CID 67385827) is 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylic acid.
What is the SMILES notation for 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylic acid?
The canonical SMILES for 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylic acid 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-carboxylic acid?
The InChIKey is POTGAVXNDVMRFR-UHFFFAOYSA-N. 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).
What are the key properties of 6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylic acid?
6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylic acid has a molecular weight of 442.31 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 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-carboxylic acid is sourced from PubChem (CID 67385827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).