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

C18H29BO — CID 134906564

IUPAC(3aS,8aS)-3,3-dimethyl-6-[(E)-pent-1-enyl]-1-propyl-6,8a-dihydro-3aH-cyclohepta[c]oxaborole
SMILESCCC/C=C/C1C=C[C@@H]2B(CCC)OC(C)(C)[C@@H]2C=C1
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+/m1/s1
InChIKeyBPEZQQPCKLKTGE-KQCGVWJDSA-N
MW272.24 g/mol
LogP5.28
Rot. Bonds5

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

(3aS,8aS)-3,3-dimethyl-6-[(E)-pent-1-enyl]-1-propyl-6,8a-dihydro-3aH-cyclohepta[c]oxaborole (PubChem CID 134906564) has the molecular formula C18H29BO and a molecular weight of 272.24 g/mol. Its IUPAC name is (3aS,8aS)-3,3-dimethyl-6-[(E)-pent-1-enyl]-1-propyl-6,8a-dihydro-3aH-cyclohepta[c]oxaborole.

Molecular Properties

Compound Name(3aS,8aS)-3,3-dimethyl-6-[(E)-pent-1-enyl]-1-propyl-6,8a-dihydro-3aH-cyclohepta[c]oxaborole
PubChem CID134906564
Molecular FormulaC18H29BO
Molecular Weight272.24 g/mol
Exact Mass272.23
IUPAC Name(3aS,8aS)-3,3-dimethyl-6-[(E)-pent-1-enyl]-1-propyl-6,8a-dihydro-3aH-cyclohepta[c]oxaborole
SMILESCCC/C=C/C1C=C[C@@H]2B(CCC)OC(C)(C)[C@@H]2C=C1
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+/m1/s1
InChIKeyBPEZQQPCKLKTGE-KQCGVWJDSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.24
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,8aS)-3,3-dimethyl-6-[(E)-pent-1-enyl]-1-propyl-6,8a-dihydro-3aH-cyclohepta[c]oxaborole?
The IUPAC name of (3aS,8aS)-3,3-dimethyl-6-[(E)-pent-1-enyl]-1-propyl-6,8a-dihydro-3aH-cyclohepta[c]oxaborole (CID 134906564) is (3aS,8aS)-3,3-dimethyl-6-[(E)-pent-1-enyl]-1-propyl-6,8a-dihydro-3aH-cyclohepta[c]oxaborole.
What is the SMILES notation for (3aS,8aS)-3,3-dimethyl-6-[(E)-pent-1-enyl]-1-propyl-6,8a-dihydro-3aH-cyclohepta[c]oxaborole?
The canonical SMILES for (3aS,8aS)-3,3-dimethyl-6-[(E)-pent-1-enyl]-1-propyl-6,8a-dihydro-3aH-cyclohepta[c]oxaborole is CCC/C=C/C1C=C[C@@H]2B(CCC)OC(C)(C)[C@@H]2C=C1.
What is the InChIKey of (3aS,8aS)-3,3-dimethyl-6-[(E)-pent-1-enyl]-1-propyl-6,8a-dihydro-3aH-cyclohepta[c]oxaborole?
The InChIKey is BPEZQQPCKLKTGE-KQCGVWJDSA-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+/m1/s1.
What are the key properties of (3aS,8aS)-3,3-dimethyl-6-[(E)-pent-1-enyl]-1-propyl-6,8a-dihydro-3aH-cyclohepta[c]oxaborole?
(3aS,8aS)-3,3-dimethyl-6-[(E)-pent-1-enyl]-1-propyl-6,8a-dihydro-3aH-cyclohepta[c]oxaborole has a molecular weight of 272.24 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-3,3-dimethyl-6-[(E)-pent-1-enyl]-1-propyl-6,8a-dihydro-3aH-cyclohepta[c]oxaborole is sourced from PubChem (CID 134906564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).