(1aR,7bS)-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

C10H9BO4 — CID 140830401

IUPAC(1aR,7bS)-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)[C@@H]1C[C@H]21
InChIInChI=1S/C10H9BO4/c12-10(13)6-3-1-2-5-7-4-8(7)11(14)15-9(5)6/h1-3,7-8,14H,4H2,(H,12,13)/t7-,8-/m1/s1
InChIKeyMEKKDQJERDLPEH-HTQZYQBOSA-N
MW203.99 g/mol
LogP1.12
Rot. Bonds1

About (1aR,7bS)-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

(1aR,7bS)-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (PubChem CID 140830401) has the molecular formula C10H9BO4 and a molecular weight of 203.99 g/mol. Its IUPAC name is (1aR,7bS)-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

Molecular Properties

Compound Name(1aR,7bS)-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
PubChem CID140830401
Molecular FormulaC10H9BO4
Molecular Weight203.99 g/mol
Exact Mass204.06
IUPAC Name(1aR,7bS)-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)[C@@H]1C[C@H]21
InChIInChI=1S/C10H9BO4/c12-10(13)6-3-1-2-5-7-4-8(7)11(14)15-9(5)6/h1-3,7-8,14H,4H2,(H,12,13)/t7-,8-/m1/s1
InChIKeyMEKKDQJERDLPEH-HTQZYQBOSA-N
XLogP1.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.99
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1aR,7bS)-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The IUPAC name of (1aR,7bS)-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (CID 140830401) is (1aR,7bS)-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.
What is the SMILES notation for (1aR,7bS)-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The canonical SMILES for (1aR,7bS)-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is O=C(O)c1cccc2c1OB(O)[C@@H]1C[C@H]21.
What is the InChIKey of (1aR,7bS)-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The InChIKey is MEKKDQJERDLPEH-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H9BO4/c12-10(13)6-3-1-2-5-7-4-8(7)11(14)15-9(5)6/h1-3,7-8,14H,4H2,(H,12,13)/t7-,8-/m1/s1.
What are the key properties of (1aR,7bS)-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
(1aR,7bS)-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid has a molecular weight of 203.99 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bS)-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is sourced from PubChem (CID 140830401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).