(3aS,6R,8aS)-6-[(E)-pent-1-enyl]-1-propyl-3,3-bis(trideuteriomethyl)-6,8a-dihydro-3aH-cyclohepta[c]oxaborole

C18H29BO — CID 10588623

IUPAC(3aS,6R,8aS)-6-[(E)-pent-1-enyl]-1-propyl-3,3-bis(trideuteriomethyl)-6,8a-dihydro-3aH-cyclohepta[c]oxaborole
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])OB(CCC)[C@H]2C=C[C@@H](/C=C/CCC)C=C[C@H]21
InChIInChI=1S/C18H29BO/c1-5-7-8-9-15-10-12-16-17(13-11-15)19(14-6-2)20-18(16,3)4/h8-13,15-17H,5-7,14H2,1-4H3/b9-8+/t15-,16+,17-/m0/s1/i3D3,4D3
InChIKeyBPEZQQPCKLKTGE-WFRLVCDLSA-N
MW278.28 g/mol
LogP5.28
Rot. Bonds7

About (3aS,6R,8aS)-6-[(E)-pent-1-enyl]-1-propyl-3,3-bis(trideuteriomethyl)-6,8a-dihydro-3aH-cyclohepta[c]oxaborole

(3aS,6R,8aS)-6-[(E)-pent-1-enyl]-1-propyl-3,3-bis(trideuteriomethyl)-6,8a-dihydro-3aH-cyclohepta[c]oxaborole (PubChem CID 10588623) has the molecular formula C18H29BO and a molecular weight of 278.28 g/mol. Its IUPAC name is (3aS,6R,8aS)-6-[(E)-pent-1-enyl]-1-propyl-3,3-bis(trideuteriomethyl)-6,8a-dihydro-3aH-cyclohepta[c]oxaborole.

Molecular Properties

Compound Name(3aS,6R,8aS)-6-[(E)-pent-1-enyl]-1-propyl-3,3-bis(trideuteriomethyl)-6,8a-dihydro-3aH-cyclohepta[c]oxaborole
PubChem CID10588623
Molecular FormulaC18H29BO
Molecular Weight278.28 g/mol
Exact Mass278.27
IUPAC Name(3aS,6R,8aS)-6-[(E)-pent-1-enyl]-1-propyl-3,3-bis(trideuteriomethyl)-6,8a-dihydro-3aH-cyclohepta[c]oxaborole
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])OB(CCC)[C@H]2C=C[C@@H](/C=C/CCC)C=C[C@H]21
InChIInChI=1S/C18H29BO/c1-5-7-8-9-15-10-12-16-17(13-11-15)19(14-6-2)20-18(16,3)4/h8-13,15-17H,5-7,14H2,1-4H3/b9-8+/t15-,16+,17-/m0/s1/i3D3,4D3
InChIKeyBPEZQQPCKLKTGE-WFRLVCDLSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.28
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,8aS)-6-[(E)-pent-1-enyl]-1-propyl-3,3-bis(trideuteriomethyl)-6,8a-dihydro-3aH-cyclohepta[c]oxaborole?
The IUPAC name of (3aS,6R,8aS)-6-[(E)-pent-1-enyl]-1-propyl-3,3-bis(trideuteriomethyl)-6,8a-dihydro-3aH-cyclohepta[c]oxaborole (CID 10588623) is (3aS,6R,8aS)-6-[(E)-pent-1-enyl]-1-propyl-3,3-bis(trideuteriomethyl)-6,8a-dihydro-3aH-cyclohepta[c]oxaborole.
What is the SMILES notation for (3aS,6R,8aS)-6-[(E)-pent-1-enyl]-1-propyl-3,3-bis(trideuteriomethyl)-6,8a-dihydro-3aH-cyclohepta[c]oxaborole?
The canonical SMILES for (3aS,6R,8aS)-6-[(E)-pent-1-enyl]-1-propyl-3,3-bis(trideuteriomethyl)-6,8a-dihydro-3aH-cyclohepta[c]oxaborole is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])OB(CCC)[C@H]2C=C[C@@H](/C=C/CCC)C=C[C@H]21.
What is the InChIKey of (3aS,6R,8aS)-6-[(E)-pent-1-enyl]-1-propyl-3,3-bis(trideuteriomethyl)-6,8a-dihydro-3aH-cyclohepta[c]oxaborole?
The InChIKey is BPEZQQPCKLKTGE-WFRLVCDLSA-N. The full InChI is InChI=1S/C18H29BO/c1-5-7-8-9-15-10-12-16-17(13-11-15)19(14-6-2)20-18(16,3)4/h8-13,15-17H,5-7,14H2,1-4H3/b9-8+/t15-,16+,17-/m0/s1/i3D3,4D3.
What are the key properties of (3aS,6R,8aS)-6-[(E)-pent-1-enyl]-1-propyl-3,3-bis(trideuteriomethyl)-6,8a-dihydro-3aH-cyclohepta[c]oxaborole?
(3aS,6R,8aS)-6-[(E)-pent-1-enyl]-1-propyl-3,3-bis(trideuteriomethyl)-6,8a-dihydro-3aH-cyclohepta[c]oxaborole has a molecular weight of 278.28 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,8aS)-6-[(E)-pent-1-enyl]-1-propyl-3,3-bis(trideuteriomethyl)-6,8a-dihydro-3aH-cyclohepta[c]oxaborole is sourced from PubChem (CID 10588623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).