6-bromospiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

C12H13BrO5 — CID 140930574

IUPAC6-bromospiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESOC1COC2(OCc3cc(Br)ccc32)C(O)C1O
InChIInChI=1S/C12H13BrO5/c13-7-1-2-8-6(3-7)4-17-12(8)11(16)10(15)9(14)5-18-12/h1-3,9-11,14-16H,4-5H2
InChIKeyRZBYCONHJWHFRQ-UHFFFAOYSA-N
MW317.14 g/mol
LogP0.25
Rot. Bonds

About 6-bromospiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

6-bromospiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 140930574) has the molecular formula C12H13BrO5 and a molecular weight of 317.14 g/mol. Its IUPAC name is 6-bromospiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.

Molecular Properties

Compound Name6-bromospiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID140930574
Molecular FormulaC12H13BrO5
Molecular Weight317.14 g/mol
Exact Mass315.99
IUPAC Name6-bromospiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESOC1COC2(OCc3cc(Br)ccc32)C(O)C1O
InChIInChI=1S/C12H13BrO5/c13-7-1-2-8-6(3-7)4-17-12(8)11(16)10(15)9(14)5-18-12/h1-3,9-11,14-16H,4-5H2
InChIKeyRZBYCONHJWHFRQ-UHFFFAOYSA-N
XLogP0.25
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromospiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The IUPAC name of 6-bromospiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 140930574) is 6-bromospiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.
What is the SMILES notation for 6-bromospiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The canonical SMILES for 6-bromospiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is OC1COC2(OCc3cc(Br)ccc32)C(O)C1O.
What is the InChIKey of 6-bromospiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is RZBYCONHJWHFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO5/c13-7-1-2-8-6(3-7)4-17-12(8)11(16)10(15)9(14)5-18-12/h1-3,9-11,14-16H,4-5H2.
What are the key properties of 6-bromospiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
6-bromospiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 317.14 g/mol, XLogP of 0.25, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromospiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 140930574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).