(3aS,9aS)-2-cyclopenta-1,4-dien-1-yl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole

C15H15BO2 — CID 135556148

IUPAC(3aS,9aS)-2-cyclopenta-1,4-dien-1-yl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole
SMILESC1=CC(B2O[C@H]3Cc4ccccc4C[C@@H]3O2)=CC1
InChIInChI=1S/C15H15BO2/c1-2-6-12-10-15-14(9-11(12)5-1)17-16(18-15)13-7-3-4-8-13/h1-3,5-8,14-15H,4,9-10H2/t14-,15-/m0/s1
InChIKeyHZJLOVVXRQVTTB-GJZGRUSLSA-N
MW238.10 g/mol
LogP2.48
Rot. Bonds1

About (3aS,9aS)-2-cyclopenta-1,4-dien-1-yl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole

(3aS,9aS)-2-cyclopenta-1,4-dien-1-yl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole (PubChem CID 135556148) has the molecular formula C15H15BO2 and a molecular weight of 238.10 g/mol. Its IUPAC name is (3aS,9aS)-2-cyclopenta-1,4-dien-1-yl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole.

Molecular Properties

Compound Name(3aS,9aS)-2-cyclopenta-1,4-dien-1-yl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole
PubChem CID135556148
Molecular FormulaC15H15BO2
Molecular Weight238.10 g/mol
Exact Mass238.12
IUPAC Name(3aS,9aS)-2-cyclopenta-1,4-dien-1-yl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole
SMILESC1=CC(B2O[C@H]3Cc4ccccc4C[C@@H]3O2)=CC1
InChIInChI=1S/C15H15BO2/c1-2-6-12-10-15-14(9-11(12)5-1)17-16(18-15)13-7-3-4-8-13/h1-3,5-8,14-15H,4,9-10H2/t14-,15-/m0/s1
InChIKeyHZJLOVVXRQVTTB-GJZGRUSLSA-N
XLogP2.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.10
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aS,9aS)-2-cyclopenta-1,4-dien-1-yl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole?
The IUPAC name of (3aS,9aS)-2-cyclopenta-1,4-dien-1-yl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole (CID 135556148) is (3aS,9aS)-2-cyclopenta-1,4-dien-1-yl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole.
What is the SMILES notation for (3aS,9aS)-2-cyclopenta-1,4-dien-1-yl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole?
The canonical SMILES for (3aS,9aS)-2-cyclopenta-1,4-dien-1-yl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole is C1=CC(B2O[C@H]3Cc4ccccc4C[C@@H]3O2)=CC1.
What is the InChIKey of (3aS,9aS)-2-cyclopenta-1,4-dien-1-yl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole?
The InChIKey is HZJLOVVXRQVTTB-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H15BO2/c1-2-6-12-10-15-14(9-11(12)5-1)17-16(18-15)13-7-3-4-8-13/h1-3,5-8,14-15H,4,9-10H2/t14-,15-/m0/s1.
What are the key properties of (3aS,9aS)-2-cyclopenta-1,4-dien-1-yl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole?
(3aS,9aS)-2-cyclopenta-1,4-dien-1-yl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole has a molecular weight of 238.10 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-2-cyclopenta-1,4-dien-1-yl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole is sourced from PubChem (CID 135556148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).