CID 87858468

C11H11BO3 — CID 87858468

IUPAC—
SMILES[B]C1C[C@H](OC(=O)c2ccccc2)CO1
InChIInChI=1S/C11H11BO3/c12-10-6-9(7-14-10)15-11(13)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-,10?/m0/s1
InChIKeyWVPZIRLSZPWLJJ-RGURZIINSA-N
MW202.02 g/mol
LogP1.13
Rot. Bonds2

About CID 87858468

CID 87858468 (PubChem CID 87858468) has the molecular formula C11H11BO3 and a molecular weight of 202.02 g/mol.

Molecular Properties

Compound NameCID 87858468
PubChem CID87858468
Molecular FormulaC11H11BO3
Molecular Weight202.02 g/mol
Exact Mass202.08
IUPAC Name—
SMILES[B]C1C[C@H](OC(=O)c2ccccc2)CO1
InChIInChI=1S/C11H11BO3/c12-10-6-9(7-14-10)15-11(13)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-,10?/m0/s1
InChIKeyWVPZIRLSZPWLJJ-RGURZIINSA-N
XLogP1.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.02
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5S)-5-phenyloxolan-3-yl] benzoate
CID 101478527
[(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate
CID 15870520
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571
(2,2-dioxo-1,3,2-dioxathian-5-yl) benzoate
CID 10801175
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
(5-oxooxolan-3-yl) benzoate
CID 85106877
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
CID 14079539
[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate
CID 70302229
(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) 4-methylbenzoate
CID 22910957

Frequently Asked Questions

What is the IUPAC name of CID 87858468?
The IUPAC name of CID 87858468 (CID 87858468) is not available.
What is the SMILES notation for CID 87858468?
The canonical SMILES for CID 87858468 is [B]C1C[C@H](OC(=O)c2ccccc2)CO1.
What is the InChIKey of CID 87858468?
The InChIKey is WVPZIRLSZPWLJJ-RGURZIINSA-N. The full InChI is InChI=1S/C11H11BO3/c12-10-6-9(7-14-10)15-11(13)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-,10?/m0/s1.
What are the key properties of CID 87858468?
CID 87858468 has a molecular weight of 202.02 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87858468 is sourced from PubChem (CID 87858468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).