CID 58013213

C7H13BO4 — CID 58013213

IUPAC—
SMILES[B]C1OC(C)(CO)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C7H13BO4/c1-6(3-9)4(10)7(2,11)5(8)12-6/h4-5,9-11H,3H2,1-2H3/t4-,5?,6?,7-/m1/s1
InChIKeyCURDUYXMSQSGGK-WMXYBCMPSA-N
MW171.99 g/mol
LogP-1.63
Rot. Bonds1

About CID 58013213

CID 58013213 (PubChem CID 58013213) has the molecular formula C7H13BO4 and a molecular weight of 171.99 g/mol.

Molecular Properties

Compound NameCID 58013213
PubChem CID58013213
Molecular FormulaC7H13BO4
Molecular Weight171.99 g/mol
Exact Mass172.09
IUPAC Name—
SMILES[B]C1OC(C)(CO)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C7H13BO4/c1-6(3-9)4(10)7(2,11)5(8)12-6/h4-5,9-11H,3H2,1-2H3/t4-,5?,6?,7-/m1/s1
InChIKeyCURDUYXMSQSGGK-WMXYBCMPSA-N
XLogP-1.63
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.99
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 CID 58013213?
The IUPAC name of CID 58013213 (CID 58013213) is not available.
What is the SMILES notation for CID 58013213?
The canonical SMILES for CID 58013213 is [B]C1OC(C)(CO)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of CID 58013213?
The InChIKey is CURDUYXMSQSGGK-WMXYBCMPSA-N. The full InChI is InChI=1S/C7H13BO4/c1-6(3-9)4(10)7(2,11)5(8)12-6/h4-5,9-11H,3H2,1-2H3/t4-,5?,6?,7-/m1/s1.
What are the key properties of CID 58013213?
CID 58013213 has a molecular weight of 171.99 g/mol, XLogP of -1.63, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58013213 is sourced from PubChem (CID 58013213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).